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Critical Assessment of contribution from Indian Publications: the role of in silico designing methods leading to drugs or drug- like compounds using Text based mining & association Pawan Kumar, Gourab Das and Indira Ghosh* School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, India *Corresponding author; Email: [email protected]

2-Keyword and 3-Keyword file creation: 2-Keyword file is created which includes only computational bioinformatics related terms. The terms are collected from the computational drug discovery dictionary (van de Waterbeemd et al., 1997; Martin et al., 2016), words from the tables (Leelananda and Lindert, 2016; Song et al., 2009) and some are selected after manually going through the papers (Tanrikulu and Schneider, 2008; Wilson and Lill, 2011; Njogu et al., 2016; Zhang et al., 2017; Taft et al., 2008; Oprea and Matter, 2004). In addition, a few missing words (list shown below) are also included. The 2-Keyword file also includes redundant names used in literature for comprehensive selections. After clustering the all redundant names, a total of 250 selected terms emerged. The third file, 3-Keyword.txt is created only exclusive for medicinal chemistry related terms built using the same method (discuss above) to seek additional information at the end. The terms are extracted from the medicinal chemistry dictionary (Ganellin et al., 1998;Buckle et al., 2013). This file includes 256 terms with redundant names.

List of inclusions during curation of the Keyword files : Missing words included in the 1-Keyword.txt file areStructure-activity relationships, drug mechanisms of action, Ab initio modeling, H-Bonding, Alignment, Structure alignment, analogs synthesized, analogues designed, Biological Assay, Screening Assay, Combinatorial Chemistry library, Comparative Modeling, Compound Collection, Compound library, Small Molecule Library, Molecular Interaction Fields, screening protocol, in silico screening, Novel target, potential target, promising target, putative targets, target site, Target Selection, Target Validation, Target identification, multi drug resistance, New drug, New chemical, New molecule, pharmaceutical, pharmaceutical industry, pharmaceutical profiling, pharmaceutically tractable, Preclinical investigations, preclinical research, preclinical studies, preclinical testing, preclinical development, preclinical drug evaluations, protein ligand interaction, protein-ligand interaction, protein inhibitor interaction, protein-inhibitor interaction, quantum-chemistry, quantum descriptor, quantum mechanical, quantum molecular descriptor, Sensitivity, Structural homologue, Toxicity, Toxic chemical, Toxic, Cell based screening, Structural diversity. Missing words included in the 2-Keyword.txt file are Ab initio modeling, H-Bonding, Alignment, Structure alignment, analogs synthesized, analogues designed, Biological Assay, Screening Assay, Combinatorial Chemistry library, Comparative Modeling, Molecular Interaction Fields, screening protocol, in silico screening, Novel target, potential target, promising target, putative targets, target site, Target Selection, Target Validation, Target identification, quantum-chemistry, quantum descriptor, quantum mechanical, quantum molecular descriptor, Sensitivity, Structural homologue, Toxicity, Toxic chemical, Toxic, Cell based screening, Structural diversity.

Method indeatils for calculation of Overlaps amongst the three set of Keyword: 1-Keyword , 2-Keyword & 3-Keywords derived from Drig design terms, Computational Biology & Bioinformatics driven terms & Medicinal chemistry associated terms are collected in these files after carefully grouping all the redundant terms together. All the clustered redundent terms are first splitted based on “|” and arranged in different files. 1-Keyword file has maximum number of individual terms (1514) followed by 2-Keyword (753) and 3- Keyword has only 557 individual terms.

Perl based regular expression To ensure exact matching, for each word/phrase (which are separated by “|” operator) boundaries have been incorporated too. It is expected and evident that none of the publications are free from punctuations and special characters. So using Perl regex, matching lines can be easily found for the query with special characters. Technically, Perl regex uses recursive backtracking search approach for finding and matching complex patterns(Friedl, 2002). Method for classification of disease types : There are 22 major categories of diseases according to WHO (WHO, 2010) and disorders in the 10th revision of ICD which has been downloaded from Kyoto Encyclopedia of Genes and Genomes (KEGG) (http://www.genome.jp/kegg-bin/get_htext?br08403.keg) database (Kanehisa et al., 2017). From each class of disease redundancy, stop words and general biological words (like bacteria, infection, parasite etc.) have been removed to retain only disease related terms and grouped using “|” separator for further analysis. Each group has been searched in the filtered publications to count the availability of terms in the records.

S1-Table 1: 1-Keyword Unigram for India and World data. Table is sorted by India Unigram score

Term Normalized Unigram Score* Term name India World World Worl World World 11- 90-95 96-00 d 01- 06-10 15 05 Activity 0.154 0.135 0.136 0.127 0.116 0.113 Dru(g|gs) 0.109 0.065 0.066 0.068 0.068 0.073 In vitro|In-vitro|In vivo|In-vivo 0.086 0.09 0.092 0.082 0.075 0.074 Dose|Dose ratio|Dose response curve 0.065 0.07 0.065 0.055 0.047 0.044 Enzyme|Enzyme induction 0.051 0.049 0.046 0.039 0.031 0.027 Efficacy|vivo efficacy 0.049 0.026 0.032 0.037 0.04 0.044 Toxicity|Toxic chemical|Toxic|Toxin|Toxicokinetics 0.048 0.029 0.029 0.03 0.028 0.029 Assay 0.047 0.034 0.036 0.035 0.033 0.034 Acute 0.045 0.051 0.052 0.051 0.049 0.049 Bacteria|Bacterial 0.043 0.026 0.028 0.03 0.031 0.033 Inhibito(r|rs) 0.038 0.04 0.05 0.053 0.048 0.045 Exposure 0.037 0.036 0.039 0.039 0.039 0.041 Targe(t|ts)|Targeted drug delivery 0.037 0.023 0.034 0.046 0.056 0.067 Recepto(r|rs) 0.035 0.073 0.083 0.079 0.07 0.063 Membrane 0.033 0.049 0.046 0.04 0.034 0.03 Distribution|Distribution metabolism and pharmacokinetics|DMPK 0.032 0.04 0.039 0.038 0.037 0.037 Plasma|Plasma concentratio(n|ns) 0.032 0.053 0.047 0.041 0.036 0.033 Sensitivity|Sensitivity analysis|Sensitivity of a two-class model 0.032 0.033 0.036 0.036 0.038 0.04 Absorption|Adsorption 0.031 0.013 0.013 0.016 0.017 0.017 Lead|Lead discovery|Lead identificatio(n|ns)|Lead-identificatio(n|ns) 0.031 0.019 0.024 0.028 0.031 0.034 Metabolism|Metabolit(e|es)|Metabolome 0.028 0.036 0.033 0.031 0.03 0.033 Activation 0.027 0.044 0.057 0.059 0.055 0.051 Screening|Screening cascade|Screening librar(y|ies) 0.026 0.016 0.02 0.023 0.025 0.028 Virtual Screening 0.026 0.016 0.02 0.023 0.025 0.028 Virus 0.026 0.035 0.034 0.03 0.027 0.027 Glutathione 0.024 0.006 0.007 0.007 0.006 0.006 Ligan(d|ds)|Ligand Based Design|Ligand-based design|substrate based 0.023 0.014 0.02 0.023 0.023 0.02 drug discovery|substrate-based drug discovery|Ligand-based drug design Antige(n|ns) 0.022 0.04 0.035 0.027 0.022 0.019 Cluster|Cluster analysis|cluster centroid|Classification 0.021 0.015 0.017 0.021 0.024 0.027 Systemic|systems biology 0.021 0.021 0.022 0.022 0.023 0.023 Nuclear Magnetic Resonance|NMR 0.02 0.008 0.009 0.01 0.01 0.01 Antibody|Antibody-Drug Conjugate|Bivalent Antibody|Monoclonal 0.019 0.041 0.034 0.025 0.02 0.018 Antibody|Polyclonal antibodi(e|es) Formulation|Formulation Science 0.019 0.003 0.004 0.005 0.005 0.006 Apoptosis 0.018 0.003 0.016 0.023 0.022 0.022 Phopholipidosis|Phosphatase|Phospholipas(e|es)|Phospholipi(d|ds) 0.018 0.019 0.017 0.013 0.011 0.01 Proliferation 0.018 0.02 0.024 0.025 0.026 0.027 Genom(e|es) 0.017 0.01 0.012 0.018 0.021 0.027 Affinity 0.015 0.025 0.022 0.016 0.013 0.011 Diffusion|Diffusion barrie(r|rs)|Diffusion coefficien(t|ts) 0.015 0.005 0.006 0.008 0.01 0.011 Hormon(e|es) 0.015 0.028 0.026 0.022 0.019 0.016 Injection 0.015 0.029 0.027 0.023 0.02 0.018 Insulin 0.015 0.018 0.018 0.016 0.016 0.015 Protocol 0.015 0.009 0.012 0.013 0.015 0.018 Adverse drug even(t|ts)|Adverse effec(t|ts)|Adverse-effec(t|ts)|Adverse 0.014 0.007 0.01 0.013 0.016 0.019 Even(t|ts) Cytokin(e|es) 0.014 0.012 0.022 0.021 0.019 0.02 Differentiation 0.014 0.021 0.023 0.023 0.023 0.024 Docking|Docking studies|Molecular docking|Molecular-docking| 0.014 0.002 0.004 0.005 0.006 0.007 Virtual docking|Virtual-docking|Screening protocol|Scoring|Scoring function Fragmen(t|ts)|Fragment ke(y|ys) 0.014 0.024 0.021 0.017 0.014 0.011 Kinase|Kinase cascade|Kinase-cascade|Kinase linked recepto(r|rs) 0.014 0.02 0.028 0.029 0.027 0.025 Polymerase chain reaction 0.014 0.013 0.018 0.015 0.013 0.012 Bound|Bounded functio(n|ns) 0.013 0.021 0.019 0.016 0.013 0.011 Hydrophobic|Hydrophobic feature|Hydrophobicity 0.013 0.006 0.007 0.007 0.007 0.006 MD|Molecular dynamics|Molecular dynamic|Simulation|Molecular 0.013 0.005 0.007 0.01 0.015 0.018 Simulation Nucleoside|Nucleotide 0.013 0.017 0.015 0.015 0.015 0.015 Polymorphism 0.013 0.005 0.009 0.011 0.011 0.01 Transpor(t|ts) 0.013 0.017 0.017 0.017 0.017 0.017 Diversity|Diversity-oriented synthesis 0.012 0.004 0.006 0.009 0.011 0.014 X-ray crystallography|X-ray sturctur(e|es)|crystal structur(e|es) 0.012 0.002 0.005 0.007 0.008 0.007 Analogu(e|es)|analogue-based drug discovery 0.011 0.01 0.01 0.01 0.008 0.007 Lymphocyt(e|es) 0.011 0.025 0.022 0.016 0.012 0.009 Physicochemical|Physico-chemical 0.011 0.002 0.002 0.002 0.003 0.004 Validation|validation set|Leave-one-out cross-validation|Leave-some- 0.011 0.003 0.004 0.007 0.01 0.013 out cross-validation|Cross-validation Density functional theory|DFT 0.01 0 0 0.002 0.004 0.005 Drug delivery|drug-delivery 0.01 0.001 0.001 0.002 0.003 0.004 mRNA 0.01 0.027 0.035 0.031 0.026 0.023 Phenotyp(e|es) 0.01 0.015 0.021 0.022 0.023 0.025 Similarity|Similarity ensemble approach|similarity searching 0.01 0.008 0.008 0.008 0.007 0.007 Transformation 0.01 0.009 0.009 0.009 0.009 0.009 Albumin 0.009 0.009 0.007 0.006 0.006 0.006 Bone marrow 0.009 0.012 0.012 0.01 0.009 0.009 Correlation coefficien(t|ts)|R2|Q2|Coefficient of correlation 0.009 0.005 0.007 0.007 0.007 0.008 Regression analysis 0.009 0.005 0.007 0.009 0.01 0.013 Accelerator Mass Spectrometry|Mass Spectrometry 0.008 0.004 0.007 0.011 0.013 0.015 Algorith(m|ms) 0.008 0.004 0.007 0.01 0.014 0.016 Bioavailability 0.008 0.002 0.003 0.003 0.003 0.003 Growth facto(r|rs)|Growth-facto(r|rs) 0.008 0.019 0.023 0.021 0.02 0.019 H-Bonding|Hydrogen Bonding|Hydrogen-Bonding 0.008 0.001 0.001 0.002 0.003 0.002 Lipids 0.008 0.006 0.006 0.006 0.006 0.006 Pharmaceutical|pharmaceutical industry|pharmaceutical profiling| 0.008 0.002 0.003 0.004 0.005 0.005 pharmaceutically tractable Precision|Recall 0.008 0.006 0.007 0.008 0.008 0.009 Protease|proteinase 0.008 0.009 0.009 0.008 0.007 0.005 Analog 0.007 0.008 0.008 0.007 0.006 0.007 Antagonis(t|ts) 0.007 0.024 0.023 0.018 0.014 0.011 Batch 0.007 0.001 0.001 0.003 0.003 0.003 Clearance 0.007 0.01 0.009 0.008 0.007 0.006 Drug Resistance|Drug-resistant 0.007 0.002 0.003 0.003 0.003 0.004 In silico|in-silico|in silico chemical genomi(c|cs)|Chemical genomi(c| 0.007 0 0 0.001 0.002 0.003 cs) Reverse transcription polymerase chain reaction|RT-PCR 0.007 0.002 0.008 0.012 0.011 0.008 Reversible 0.007 0.008 0.007 0.007 0.006 0.006 Selectivity 0.007 0.004 0.005 0.006 0.006 0.007 Solubility 0.007 0.001 0.002 0.002 0.003 0.003 Stem cel(l|ls) 0.007 0.003 0.006 0.009 0.014 0.018 Central Nervous System 0.006 0.009 0.009 0.008 0.007 0.007 Cytoplasm|cytosol 0.006 0.01 0.01 0.009 0.007 0.006 Elimination|Elimination rate constan(t|ts) 0.006 0.007 0.007 0.006 0.006 0.005 IC50|Inhibitory concentration 50|Half-maximal inhibitory 0.006 0.005 0.004 0.002 0.002 0.003 concentratio(n|ns)|Inhibition constant|Inhibitory rate constant Nucleus 0.006 0.014 0.014 0.013 0.011 0.009 Placebo 0.006 0.011 0.012 0.012 0.011 0.01 Adenosine triphosphatase|ATPase 0.005 0.006 0.005 0.004 0.003 0.002 Agonis(t|ts) 0.005 0.018 0.017 0.014 0.011 0.009 Hydrophilic|Hydrophilicity 0.005 0.002 0.002 0.003 0.003 0.003 Mechanism of action 0.005 0.003 0.003 0.003 0.003 0.003 Mediato(r|rs) 0.005 0.006 0.008 0.009 0.009 0.009 Mitochondria 0.005 0.005 0.005 0.006 0.005 0.006 Pathophysiology 0.005 0.005 0.006 0.007 0.007 0.008 Permeability|Permeability coefficien(t|ts) 0.005 0.006 0.006 0.005 0.005 0.005 Potenc(y|ies) 0.005 0.008 0.007 0.006 0.005 0.004 Preclinical investigations 0.005 0.004 0.005 0.006 0.008 0.01 Scaffol(d|ds)|scaffold hopping|scaffold-hopping 0.005 0 0.001 0.003 0.005 0.006 Serum albumin 0.005 0.004 0.003 0.003 0.002 0.002 Templat(e|es) 0.005 0.003 0.003 0.004 0.004 0.005 Transmembrane protein 0.005 0.004 0.008 0.01 0.01 0.01 Western blo(t|ts) 0.005 0.005 0.007 0.008 0.008 0.009 Alignment|Sequence Alignment|Structure Alignment|Structural 0.004 0.002 0.003 0.003 0.004 0.004 alignment Bile 0.004 0.006 0.005 0.004 0.004 0.003 Biomarker 0.004 0 0.001 0.002 0.005 0.01 cDNA 0.004 0.017 0.016 0.011 0.006 0.003 Cerebrospinal Flui(d|ds) 0.004 0.004 0.004 0.003 0.003 0.003 Drug design|Drug-design|Drug development|drug development 0.004 0 0.001 0.002 0.002 0.003 process HOMO/LUMO 0.004 0.001 0.001 0.001 0.001 0.001 Excretion 0.004 0.01 0.007 0.005 0.004 0.003 Genetics|Genetic algorith(m|ms) 0.004 0.003 0.004 0.006 0.005 0.007 Glutamate 0.004 0.006 0.007 0.006 0.005 0.004 Half life|Half-life 0.004 0.005 0.004 0.003 0.003 0.002 Homolog 0.004 0.001 0.003 0.003 0.003 0.003 Infusion 0.004 0.018 0.015 0.011 0.008 0.006 Mitogen|Mitogen activated protein kinase|MAPK 0.004 0.003 0.006 0.007 0.006 0.005 Novel inhibito(r|rs)|novel scaffol(d|ds)|novel dru(g|gs)|novel targe(t| 0.004 0.001 0.001 0.003 0.004 0.006 ts)|novel therapeuti(c|cs) Nucleic aci(d|ds) 0.004 0.003 0.003 0.003 0.003 0.003 Pharmacokinetics|Pharmacodynamics|Pharmacokinetic antagonism| 0.004 0.006 0.005 0.004 0.004 0.005 Pharmacokinetic-pharmacodynamic relationship QSAR|Quantitative structure-activity relationship|Quantitative 0.004 0 0 0.001 0.001 0.001 structure activity relationship Sarcoma 0.004 0.004 0.003 0.003 0.002 0.003 Wild-type|wild-type recepto(r|rs) 0.004 0.009 0.017 0.017 0.015 0.013 Amylase 0.003 0.002 0.001 0.001 0.001 0.001 Antiviral 0.003 0.003 0.003 0.004 0.004 0.005 Apical 0.003 0.004 0.005 0.004 0.004 0.003 ANN 0.003 0.001 0.002 0.003 0.003 0.004 Basis function|Basis set 0.003 0 0 0.001 0.001 0.001 Bioinformatics|Bio-informatics 0.003 0 0 0.001 0.002 0.003 Codo(n|ns) 0.003 0.005 0.006 0.004 0.003 0.002 Descripto(r|rs)|Kappa shape descripto(r|rs)|Electrotopological state 0.003 0 0.001 0.001 0.001 0.001 descripto(r|rs) Drug targe(t|ts)|Drug-targe(t|ts) 0.003 0 0 0.001 0.001 0.002 Electrocardiogram|ECG 0.003 0.005 0.004 0.004 0.004 0.003 Epitop(e|es) 0.003 0.008 0.008 0.005 0.004 0.003 Histon(e|es) 0.003 0.002 0.002 0.003 0.005 0.006 Lineage 0.003 0.004 0.004 0.004 0.005 0.006 Molecular modeling|Molecular-modeling|Molecular modelling| 0.003 0.001 0.001 0.001 0.001 0.001 Molecular-modelling Molecular Structur(e|es)|Molecular-Structur(e|es)|Molecular 0.003 0.001 0.001 0.001 0.002 0.001 Conformatio(n|ns)|Molecular-Conformatio(n|ns) Neurotransmitte(r|rs) 0.003 0.004 0.005 0.004 0.003 0.003 Patent 0.003 0.002 0.002 0.002 0.002 0.002 Potential target 0.003 0.001 0.002 0.002 0.003 0.004 Reverse transcriptas(e|es) 0.003 0.002 0.005 0.005 0.003 0.002 Single nucleotide polymorphis(m|ms) 0.003 0 0 0.002 0.004 0.005 Structure activity relationship|Structure-activity relationship 0.003 0 0.001 0.001 0.001 0.001 Sustained release 0.003 0 0 0 0 0.001 Allerge(n|ns) 0.002 0.002 0.003 0.003 0.003 0.002 Anti-convulsant|Anticonvulsant 0.002 0.001 0.001 0.001 0.001 0.001 Antihypertensive 0.002 0.003 0.003 0.002 0.002 0.002 Area under curve|area under the curve 0.002 0.001 0.001 0.001 0.002 0.003 Basic local alignment search tool|BLAST|PSI-BLAST 0.002 0.001 0.001 0.001 0.001 0.001 Beta-shee(t|ts)|beta-sheet breaker 0.002 0.001 0.001 0.001 0.001 0.001 Biomolecul(e|es) 0.002 0 0 0.001 0.001 0.002 Carcinogen 0.002 0.002 0.001 0.001 0.001 0.001 Chemokin(e|es) 0.002 0 0.003 0.004 0.005 0.005 Chemotherapeutic agen(t|ts) 0.002 0.001 0.001 0.001 0.001 0.001 Clone 0.002 0.008 0.006 0.004 0.003 0.002 Combination therap(y|ies) 0.002 0.001 0.002 0.002 0.003 0.003 Combinatorial|Combinatorial library|Combinatorial library design| 0.002 0 0.001 0.001 0.001 0.001 Combinatorial Chemistry|Combinatorial Chemistry librar(y|ies)| Combinatorial synthesis Concordance 0.002 0.001 0.002 0.002 0.002 0.003 Conjugation 0.002 0.001 0.001 0.002 0.002 0.002 Cyclic adenosine monophosphate|cAMP 0.002 0.008 0.007 0.005 0.003 0.003 Cytochrome P450|CYP450 0.002 0.002 0.003 0.003 0.002 0.002 Drug discovery|Drug-discovery|Drug discovery chemistry|Drug- 0.002 0 0 0.001 0.002 0.002 discovery chemistry|Drug discovery development|Drug discovery pipeline|Drug-discovery pipeline|Drug discovery process|Drug discovery progra(m|ms) Drug screening|Drug regulation|Drug development|Drug-screening| 0.002 0 0.001 0.001 0.002 0.003 Drug-regulation|Drug-development Drug therapy|Drug-therapy 0.002 0.002 0.002 0.002 0.001 0.001 Effective dose|Effective dose 50|ED50 0.002 0.002 0.002 0.001 0.001 0.001 Efflux|Efflux pum(p|ps) 0.002 0.003 0.003 0.003 0.002 0.002 Endoplasmic reticulum 0.002 0.003 0.003 0.003 0.003 0.004 Epidermal Growth Factor|EGFR 0.002 0.004 0.004 0.004 0.005 0.006 Epigeneti(c|cs) 0.002 0 0.001 0.002 0.004 0.006 Eukaryot(e|es) 0.002 0.001 0.002 0.002 0.002 0.002 Expressed sequence tags|Expression analysis 0.002 0 0.001 0.002 0.002 0.002 Factorial design|Fractional factorial design 0.002 0 0 0 0 0 False negative|False positive|False-negative|False-positive 0.002 0.003 0.003 0.003 0.003 0.003 Genomics 0.002 0 0.001 0.002 0.003 0.003 High throughput|High-throughput screening|High Throughput 0.002 0 0.001 0.001 0.002 0.003 Screening|throughput screening|HTS Hi(t|ts)|Hit Confirmation|hit expansion|Hit Identification 0.002 0.001 0.001 0.001 0.002 0.002 Hydrophobic interactio(n|ns)|Hydrophobic-interactio(n|ns) 0.002 0.001 0.001 0.001 0.001 0.001 Inhalation 0.002 0.003 0.003 0.003 0.002 0.002 Lumen 0.002 0.004 0.004 0.004 0.003 0.003 Microarray 0.002 0 0 0.005 0.008 0.007 MicroRNA|miRNA 0.002 0 0 0 0.002 0.007 Multi drug resistance|multidrug resistance|multiple drug resistance 0.002 0.001 0.002 0.002 0.001 0.001 New drug|new chemica(l|ls)|New molecul(e|es)|New molecular 0.002 0.001 0.001 0.001 0.001 0.001 entit(y|ies) Normalization 0.002 0.002 0.002 0.002 0.002 0.002 Open reading fram(e|es)|Open-reading fram(e|es) 0.002 0.006 0.005 0.003 0.002 0.002 PD(B|Bs)|Protein Data Ban(k|ks) 0.002 0 0 0 0 0 Pharmacophor(e|es)|pharmacophore model|pharmacophore screening| 0.002 0 0 0 0.001 0.001 Pharmacophore generation|Pharmacophoric descripto(r|rs) Plasmid DNA 0.002 0.001 0.001 0.001 0.001 0.001 Positron emission tomography 0.002 0.001 0.002 0.003 0.003 0.004 Principal component loading|Principal components analysis|PCA| 0.002 0.001 0.001 0.002 0.002 0.003 Principal component score Protein-protein interactio(n|ns)|PPI 0.002 0.001 0.002 0.002 0.003 0.003 Protein synthesis 0.002 0.006 0.004 0.003 0.002 0.002 Proteomics 0.002 0 0 0.002 0.003 0.003 Quality Contro(l|ls) 0.002 0.001 0.002 0.002 0.002 0.003 Registration 0.002 0.001 0.002 0.002 0.004 0.007 Secondary metabolit(e|es) 0.002 0 0 0.001 0.001 0.001 siRNA 0.002 0 0 0.001 0.004 0.005 Small inhibitory double-stranded RNA|siRNA|small interfering 0.002 0 0 0.001 0.004 0.005 double-stranded RNA Small molecule|small peptide|small-molecule|small-peptide|small 0.002 0 0 0.002 0.003 0.004 molecule therapeutics Turnover 0.002 0.005 0.005 0.005 0.004 0.004 Vesicle 0.002 0.003 0.003 0.003 0.002 0.002 1D structure|2D structure|3D structure|3D structure generation 0.001 0 0 0 0 0 3D-QSAR|three-dimensional quantitative structure-activity 0.001 0 0 0 0 0 relationship|three-dimensional quantitative structure activity relationship Ab initio calculatio(n|ns) 0.001 0 0 0.001 0.001 0.001 Adenosine diphosphate|Adenosine triphosphate 0.001 0.001 0.001 0.001 0.001 0.001 ADME|Absorption distribution metabolism and excretion|Absorption 0.001 0 0 0 0 0 distribution metabolism and elimination|Adsorption distribution metabolism and elimination Alpha-helix 0.001 0.001 0.001 0.001 0.001 0.001 Archaea 0.001 0 0.001 0.001 0.001 0.001 Atomistic 0.001 0 0 0 0.001 0.001 Audit|Audit Trail 0.001 0.001 0.002 0.002 0.002 0.002 Autoimmunity 0.001 0.001 0.001 0.002 0.002 0.002 Beta-lactamases 0.001 0 0 0 0 0 Bioequivalence 0.001 0 0 0 0 0 Biotransformation 0.001 0.001 0.001 0.001 0.001 0.001 Blood-brain barrier 0.001 0.001 0.002 0.001 0.001 0.002 Carboxylas(e|es) 0.001 0.001 0.001 0.001 0.001 0.001 Catabolism|Catabolit(e|es) 0.001 0.002 0.002 0.002 0.001 0.001 Chemical database 0.001 0 0 0 0.001 0.001 Chemical diversity|Molecular diversity|Structural diversity 0.001 0 0 0 0 0.001 Chemical structur(e|es) 0.001 0.001 0.001 0.001 0.001 0.001 Cheminformatics|chemoinformatics|Computational approach| 0.001 0 0 0 0 0.001 Computational chemistry|Computer chemistry Chirality 0.001 0 0 0 0.001 0.001 Coenzym(e|es) 0.001 0.002 0.002 0.002 0.001 0.001 CoMFA|Comparative molecular field analysis 0.001 0 0 0 0 0 Competitive antagonis(t|ts)|Competitive Inhibito(r|rs) 0.001 0.002 0.001 0.001 0.001 0 CoMSIA|Comparative molecular similarity analysis|Comparative 0.001 0 0 0 0 0 molecular similarity indices analysis Continuum 0.001 0.001 0.001 0.002 0.002 0.002 Cooperativity 0.001 0.001 0.001 0.001 0.001 0 Decarboxylase 0.001 0.002 0.002 0.001 0.001 0.001 Discriminant analysis 0.001 0.001 0.001 0.001 0.001 0.001 Disposition 0.001 0.002 0.002 0.001 0.001 0.001 Double-blinded|Double-blind study 0.001 0.001 0.001 0.001 0.001 0.001 Drug cocktai(l|ls)|drug-cocktai(l|ls)|drug combinatio(n|ns)|drug- 0.001 0.001 0.001 0.001 0.001 0.001 combinatio(n|ns)|Drug conjugat(e|es)|Drug-conjugat(e|es) Drug like|Drug-like|Drug like compound|Drug like molecule|Drug- 0.001 0 0 0 0 0 likeness|Drug likeness|Drug-like(ness)|Drug like propert(y|ies) Drug targeting|Drug-targeting 0.001 0 0 0 0 0 Effective concentratio(n|ns)|Effective drug concentratio(n|ns)|EC50 0.001 0.003 0.002 0.001 0.001 0.001 Electrostatic field and potentia(l|ls)|Molecular electrostatic potentia(l| 0.001 0 0 0 0 0 ls) Enantiome(r|rs) 0.001 0.002 0.002 0.002 0.001 0.001 Excipient 0.001 0 0 0 0 0 Exclusion Criteria 0.001 0 0 0.001 0.001 0.002 Experimental design 0.001 0.001 0.001 0.002 0.003 0.002 FDA|Federal Drug Administration 0.001 0.001 0.001 0.001 0.002 0.002 Fingerprin(t|ts)|Path fingerprin(t|ts) 0.001 0.001 0.001 0.001 0.001 0.001 Force fiel(d|ds)|Force-fiel(d|ds) 0.001 0 0 0.001 0.001 0.001 Functional-genomi(c|cs)|Functional genomi(c|cs) 0.001 0 0 0.001 0.001 0.001 Gamma aminobutyric acid|GABA 0.001 0.003 0.004 0.003 0.002 0.002 GenBank 0.001 0 0.001 0.001 0.001 0.001 Gene silencing 0.001 0 0 0.001 0.001 0.001 Glucagon 0.001 0.002 0.001 0.001 0.001 0.001 GOLPE|GRID|GRID–GOLPE|MIFs|Molecular Interaction Fiel(d| 0.001 0.001 0.001 0.001 0.001 0.001 ds) G-protein-coupled recepto(r|rs)|GPCR|G protein coupled recepto(r|rs)| 0.001 0.003 0.005 0.004 0.004 0.003 G-protein|G Protein Hamiltonian 0.001 0 0 0.001 0.001 0.001 HBA|Hydrogen Bond Acceptor|Hydrogen-Bond Acceptor 0.001 0 0 0.001 0.001 0 HBD|Hydrogen Bond Donor|Hydrogen-Bond Donor 0.001 0 0 0 0 0 Homodime(r|rs) 0.001 0.001 0.001 0.001 0.001 0.001 Homologue 0.001 0.002 0.003 0.003 0.002 0.001 Intercalation 0.001 0 0 0 0 0 Ion channe(l|ls) 0.001 0.002 0.002 0.002 0.002 0.002 Isothermal Titration Calorimetry 0.001 0 0 0 0 0 Isozym(e|es) 0.001 0.002 0.002 0.001 0.001 0 Lipophilic compounds|lipophilic efficiency|Lipophilicity|lipophilic 0.001 0.001 0.001 0.001 0 0 ligand efficiency Liver Microsomes 0.001 0.001 0.001 0.001 0 0 Logarithm of distribution|LogD|log D|Logarithm of partition|LogP|log 0.001 0 0 0 0 0 P|lg D|lg P Lysosom(e|es) 0.001 0.002 0.001 0.001 0.001 0.001 Machine learning 0.001 0 0 0 0.001 0.001 Maximum plasma concentration|Cmax 0.001 0.001 0.001 0.001 0.001 0.001 Medicinal chemistry|Medicinal-chemistry|Medicinal chemistry tool| 0.001 0 0 0 0 0 Medicinal-chemistry tool|Medicinal chemistry in drug discovery Metabolic enzym(e|es)|Metabolic blocking 0.001 0 0 0 0 0 Molecular biology|Molecular biology Research 0.001 0.002 0.002 0.002 0.002 0.001 Molecular mechanics|Molecular-mechanics 0.001 0 0 0 0 0 Molecular targe(t|ts)|Molecular-targe(t|ts) 0.001 0 0 0.001 0.001 0.001 Monte Carlo techniqu(e|es)|Monte Carlo conformational search|Monte 0.001 0 0.001 0.002 0.002 0.002 Carlo metho(d|ds)|Monte Carlo simulatio(n|ns) Mutagen|Mutagenicity 0.001 0.001 0.001 0.001 0 0 Occupancy 0.001 0.001 0.001 0.001 0.001 0.001 Oligonucleotide 0.001 0.005 0.004 0.004 0.003 0.001 Oncogen(e|es)|Proto-oncogen(e|es)|Onco-protei(n|ns) 0.001 0.005 0.004 0.003 0.003 0.003 Organelle 0.001 0.001 0.001 0.001 0.001 0.001 Partial least squar(e|es)|PLS 0.001 0 0 0.001 0.001 0.001 Partition coefficien(t|ts) 0.001 0.001 0.001 0.001 0.001 0 Pattern recognitio(n|ns) 0.001 0 0 0.001 0.001 0.001 Peptidas(e|es) 0.001 0.001 0.001 0.001 0.001 0.001 P-glycoprotein 0.001 0.001 0.001 0.001 0.001 0.001 Pharmacodynamics 0.001 0.001 0.001 0.001 0.001 0.001 Pharmacology|Polypharmacology|Poly pharmacology|Poly- 0.001 0.002 0.002 0.002 0.002 0.002 pharmacology Phylogeny 0.001 0.001 0.001 0.002 0.002 0.002 Pipeline|pipelining programs|Platform technology company 0.001 0 0 0 0.001 0.001 Poison|Poisson–Boltzmann equation 0.001 0 0 0 0 0 Potential energy surfac(e|es) 0.001 0 0 0 0.001 0.001 Prodru(g|gs)|Pro-dru(g|gs) 0.001 0.001 0.001 0.001 0.001 0.001 Prokaryot(e|es) 0.001 0 0.001 0.001 0.001 0.001 Protein binding 0.001 0.001 0.001 0.001 0.001 0.001 Quality Assurance 0.001 0.001 0.001 0.001 0.001 0.001 Quantum chemical calculatio(n|ns) 0.001 0 0 0 0 0 Quantum-chemistry|quantum chemistry|quantum descriptor|quantum- 0.001 0 0 0.001 0.001 0.001 descriptor|quantum mechanical|quantum-mechanical|quantum molecular modeling|quantum molecular descriptor Rational design|Rational-design|Rational drug|Rational drug design 0.001 0 0 0.001 0.001 0.001 Receiver-operator characteristic curve|ROC curve 0.001 0 0 0 0.001 0.001 Ribosome 0.001 0.001 0.001 0.001 0.001 0.001 RNA interference|RNAi 0.001 0 0 0.002 0.004 0.004 Root-mean-square deviation|RMSD|root-mean-square error|RMSE 0.001 0 0 0 0 0 Site-directed mutagenesis 0.001 0.002 0.003 0.002 0.001 0.001 Specific binding 0.001 0.003 0.002 0.001 0.001 0.001 Src|Src homology 0.001 0.001 0.002 0.002 0.002 0.001 Test set 0.001 0 0 0 0 0 Therapeutic area|Therapeutic class|Therapeutic index|therapeutic 0.001 0.001 0.001 0.001 0.001 0.001 engineering|therapeutic ratio|Therapeutic window Tmax 0.001 0.001 0.001 0 0 0 Training set 0.001 0 0 0 0 0.001 Ubiquitin 0.001 0.001 0.001 0.003 0.003 0.003 Volume of distributio(n|ns) 0.001 0.001 0.001 0.001 0 0 Xenobiotic 0.001 0.001 0.001 0.001 0.001 0.001 1D property descriptor|2D property|3D property 0 0 0 0 0 0 2D-QSAR|two-dimensional quantitative structure-activity 0 0 0 0 0 0 relationship|two-dimensional quantitative structure activity relationship 2D substructure searching|3D searching 0 0 0 0 0 0 3-\[45-Dimethylthiazol-2-yl\]-25-diphenyltetrazolium bromide 0 0 0 0 0 0 4D-QSAR|four-dimensional quantitative structure-activity 0 0 0 0 0 0 relationship|four-dimensional quantitative structure activity relationship ABC protein|ABC transporte(r|rs)|ATP binding cassette protein 0 0 0 0 0 0 Ab initio modeling|Ab initio modelling|Ab-initio modeling|Ab-initio 0 0 0 0 0 0 modelling Absolute bioavailability 0 0 0 0 0 0 Acid dissociation constant 0 0 0 0 0 0 Action Potential 0 0.002 0.002 0.002 0.001 0.001 Active Pharmaceutical Ingredient 0 0 0 0 0 0 Active transport 0 0 0 0 0 0 Address-message concept 0 0 0 0 0 0 ADMET|Absorption distribution metabolism excretion and toxicity| 0 0 0 0 0 0 Adsorption distribution metabolism excretion and toxicity Aldehyde oxidase 0 0 0 0 0 0 Allometric scaling|Allosteric antagonist|Allosteric binding sit(e|es)| 0 0 0 0 0 0 Allosteric enzym(e|es)|Allosteric Inhibito(r|rs)|Allosteric regulatio(n| ns) Almond 0 0 0 0 0 0 AM1 calculatio(n|ns) 0 0 0 0 0 0 AMBER 0 0 0 0 0 0 Ames test 0 0 0 0 0 0 Amorphous soli(d|ds) 0 0 0 0 0 0 Amphipathic 0 0 0.001 0 0 0 Anabolism 0 0 0 0 0 0 Analog-based drug discovery 0 0 0 0 0 0 Ante-drug|Antedrug 0 0 0 0 0 0 Anti-emetic|Antiemetic 0 0 0 0 0 0 Antimetabolit(e|es) 0 0 0 0 0 0 Antisense molecule 0 0 0 0 0 0 Apo structur(e|es)|Apo-structur(e|es) 0 0 0 0 0 0 Apparent volume of distributio(n|ns) 0 0 0 0 0 0 Applicability domain|Domain of applicability 0 0 0 0 0 0 Aquapori(n|ns) 0 0 0 0.001 0.001 0.001 Association of the British Pharmaceutical Industry|ABPI 0 0 0 0 0 0 Atomic orbita(l|ls) 0 0 0 0 0 0 Atropisomer 0 0 0 0 0 0 Attrition|Attrition rate 0 0 0 0 0.001 0.001 Autacoid 0 0 0 0 0 0 Autocorrelation vector 0 0 0 0 0 0 Autoinduction 0 0 0 0 0 0 Autonomic nervous system 0 0.001 0.001 0.001 0.001 0.001 Auto phosphorylation 0 0 0 0 0 0 Autoreceptor 0 0 0 0 0 0 Backup|back-up compound 0 0 0 0 0 0 Basis set superposition error|BSSE 0 0 0 0 0 0 Basolateral 0 0.002 0.002 0.001 0.001 0.001 Belief theory 0 0 0 0 0 0 Best-in-class 0 0 0 0 0 0 Beta-barrel 0 0 0 0 0 0 Bilinear equation 0 0 0 0 0 0 Binding paramete(r|rs) 0 0 0 0 0 0 Bioisostere|Bio-isosterism 0 0 0 0 0 0 Biological agen(t|ts) 0 0 0 0 0 0 Biological Investigational Medicinal Product 0 0 0 0 0 0 Biologics license application 0 0 0 0 0 0 Bioluminescent resonance energy transfer assay|BRET 0 0 0 0 0 0 Bioprecursor prodrug 0 0 0 0 0 0 Biosimilar Medicin(e|es) 0 0 0 0 0 0 Bipartite carrier 0 0 0 0 0 0 Bit string|bitmap 0 0 0 0 0 0 Blockbuster dru(g|gs) 0 0 0 0 0 0 Bmax 0 0.002 0.001 0 0 0 Boltzmann enhanced discrimination of receiver operating 0 0 0 0 0 0 characteristic Bootstrap resampling|Bootstrapping 0 0 0 0 0 0 Caco-2 cel(l|ls) 0 0 0.001 0.001 0.001 0.001 CADD 0 0 0 0 0 0 Calculated logP valu(e|es) 0 0 0 0 0 0 Calculated molar refractivity 0 0 0 0 0 0 Candidate molecul(e|es) 0 0 0 0 0 0 Canonical structure representation|Canonical structur(e|es) 0 0 0 0 0 0 Carrier-linked prodru(g|gs)|Carrier molecul(e|es)|Carrier prodru(g|gs)| 0 0 0 0 0 0 Cascade prodrug Carrier mediated active transpor(t|ts) 0 0 0 0 0 0 Central targe(t|ts) 0 0 0 0 0 0 Certificate of Analysis 0 0 0 0 0 0 Chance correlation 0 0 0 0 0 0 Chaperone protei(n|ns) 0 0 0 0 0 0 Chemical antagonism 0 0 0 0 0 0 Chemical basis of pharmacology and therapeuti(c|cs) 0 0 0 0 0 0 Chemical biology 0 0 0 0 0 0 Chemical fingerprin(t|ts) 0 0 0 0 0 0 Chemical genomi(c|cs) 0 0 0 0 0 0 Chemistry manufacturing and controls 0 0 0 0 0 0 Chemometrics 0 0 0 0 0 0 Chemoreceptor trigger zone 0 0 0 0 0 0 Cherry picking 0 0 0 0 0 0 Chloride channel 0 0 0 0 0 0 Chronic dosing 0 0 0 0 0 0 Chemical fingerprint 0 0 0 0 0 0 Clastogen 0 0 0 0 0 0 Clinical Trial Authorisation 0 0 0 0 0 0 clog P|CLOGP valu(e|es)|CLOGP 0 0 0 0 0 0 CNDO/2 calculatio(n|ns) 0 0 0 0 0 0 Co-crystal structur(e|es) 0 0 0 0 0 0 Co-dru(g|gs) 0 0 0 0 0 0 Collinearity 0 0 0 0 0 0 Component loading 0 0 0 0 0 0 Component score 0 0 0 0 0 0 Concentration-Response Curve|Concentration Response Curve 0 0 0 0 0 0 Conformational analysis 0 0 0 0 0 0 Conformationally flexible searching 0 0 0 0 0 0 Conformation change 0 0 0 0 0 0 Confusion matrix 0 0 0 0 0 0 Congener 0 0 0 0 0 0 Connolly surface|Connolly method|connolly accessible area|connolly- 0 0 0 0 0 0 accessible area Constitutive activity 0 0 0 0 0 0 Contractile protei(n|ns) 0 0 0 0 0 0 Contract Research|Contract Research Organisation 0 0 0 0 0 0 Control of Substances Hazardous to Health|COSHH 0 0 0 0 0 0 Cortisol receptor 0 0 0 0 0 0 Counterpoise correction 0 0 0 0 0 0 Covalent drug 0 0 0 0 0 0 Craig ploi 0 0 0 0 0 0 CSSR 0 0 0 0 0 0 Cytotoxic dru(g|gs) 0 0.001 0.001 0 0 0 Data mining 0 0 0 0 0 0.001 Declaration of Helsinki 0 0 0 0 0 0 Dehydrogenases 0 0.001 0.001 0 0 0 Delayed Hypersensitivity Reaction 0 0 0 0 0 0 De novo design|De-novo design|De novo drug design|De-novo drug 0 0 0 0 0 0 design Depolarisation 0 0 0 0 0 0 Designed multiple ligan(d|ds) 0 0 0 0 0 0 Distance geometry 0 0 0 0 0 0 Distomer 0 0 0 0 0 0 DNA transcription|DNA translation 0 0 0 0 0 0 D-optimal design 0 0 0 0 0 0 Dosing regime(n|ns)|Dosing rout(e|es) 0 0 0 0 0 0.001 Double prodrug|Pro-prodrug 0 0 0 0 0 0 Double stranded RNA|dsRNA 0 0 0 0 0.001 0.001 Drug databas(e|es)|drug-databas(e|es) 0 0 0 0 0 0 Drug & disease target 0 0 0 0 0 0 Drug disposition|Drug-disposition|Drug distribution|drug-distribution 0 0 0 0 0 0 Drug efflux pum(p|ps)|Drug elimination|Drug-elimination 0 0 0 0 0 0 Drug Evaluation 0 0 0 0 0 0 Druggability|Druggable|druggable-targe(t|ts)|Druggable targe(t|ts) 0 0 0 0 0 0 Drug latentiation|Drug-latentiation 0 0 0 0 0 0 Drug mechanisms of action 0 0 0 0 0 0 Drug metabolism|Drug-metabolism 0 0 0 0 0 0 Drug Modeling|Drug-Modeling|Drug Modelling|Drug-Modelling 0 0 0 0 0 0 Drug product|Drug-product 0 0 0 0 0 0 Drug prototype|Drug-prototype 0 0 0 0 0 0 Drug receptor interaction 0 0 0 0 0 0 Drug regulation 0 0 0 0 0 0 Drug repositioning|Drug-repositioning 0 0 0 0 0 0 Drug reprofiling|Drug-reprofiling 0 0 0 0 0 0 Drug repurposing|Drug-repurposing 0 0 0 0 0 0 Drug resistant mutation|Drug resistant strain|Drug resistant 0 0 0 0 0 0 tuberculosis Drug safety|Drug-safety 0 0 0 0 0 0 Drug selection|Drug-selection 0 0 0 0 0 0 Drug substance|Drug-substance 0 0 0 0 0 0 Drug target binding forc(e|es)|Drug-target binding forc(e|es) 0 0 0 0 0 0 Drug target discovery|Drug target identification 0 0 0 0 0 0 Drug testing|Drug-testing 0 0 0 0 0 0 Drug transporte(r|rs)|Drug-transporte(r|rs) 0 0 0 0 0 0 Dual action dru(g|gs) 0 0 0 0 0 0 Dual binding sit(e|es)|Dual-binding sit(e|es) 0 0 0 0 0 0 Dual pharmacolog(y|ies) 0 0 0 0 0 0 Electron cryomicroscopy of biological macromolecules 0 0 0 0 0 0 Endogenous facto(r|rs)|Endogenous mediato(r|rs) 0 0 0 0 0 0 Energy minimization 0 0 0 0 0 0 Enrichment factor 0 0 0 0 0 0 Enterohepatic recirculation 0 0 0 0 0 0 Entropic term 0 0 0 0 0 0 Enzyme repression 0 0 0 0 0 0 Epidural injection 0 0 0 0 0 0 Equilibrium constan(t|ts)|Equilibrium solubility 0 0 0 0 0 0 Ethical dru(g|gs) 0 0 0 0 0 0 Eudismic ratio 0 0 0 0 0 0 European Agency for the Evaluation of Medicinal Products|EAEMA 0 0 0 0 0 0 Eutomer 0 0 0 0 0 0 Exogenous facto(r|rs) 0 0 0 0 0 0 Expert system 0 0 0 0 0 0 Explicit solvent|Explicit-solvent 0 0 0 0 0 0 Exploratory investigational new dru(g|gs) 0 0 0 0 0 0 Extended Hiickel calculatio(n|ns)|Hiickel calculatio(n|ns) 0 0 0 0 0 0 Extracellular flui(d|ds) 0 0.001 0.001 0 0 0 Extra thermodynamic approach 0 0 0 0 0 0 Extravascular dosing 0 0 0 0 0 0 False substrate|False-substrate 0 0 0 0 0 0 Fast follower 0 0 0 0 0 0 Fast-tracking 0 0 0 0 0 0 FBDD|Fragment based drug discovery|Fragment-based drug 0 0 0 0 0 0 discovery|fragment based drug design|fragment-based drug design| fragment-based lead discovery|fragment based lead discovery|FBLD Fc Recepto(r|rs)|Fc-Recepto(r|rs) 0 0.001 0 0 0 0 File forma(t|ts)|File-forma(t|ts)|SDF file|SDfile|Molfile|MOL file 0 0 0 0 0 0 format Finished Produc(t|ts) 0 0 0 0 0 0 First-in-class|First-in-Human Clinical Trials|First pass effec(t|ts) 0 0 0 0 0 0 Follow-on|Follow-on dru(g|gs) 0 0 0 0 0 0 Free binding energy|Binding free energy 0 0 0 0 0 0 Free energy perturbatio(n|ns)|Free energy perturbation calculatio(n|ns) 0 0 0 0 0 0 Free- Wilson analysis 0 0 0 0 0 0 Frequent hitter 0 0 0 0 0 0 Full agonist|Partial agonis(t|ts)|Inverse Agonis(t|ts)|Super Agonis(t|ts)| 0 0.001 0.001 0.001 0.001 0.001 Silent Agonis(t|ts)|Silent Antagonis(t|ts) Fundamental pharmacophor(e|es) 0 0 0 0 0 0 Gaussian-type orbita(l|ls) 0 0 0 0 0 0 Gene transcription 0 0.002 0.002 0.002 0.002 0.001 Genomic dru(g|gs)|genomic-dru(g|gs) 0 0 0 0 0 0 Genotoxin 0 0 0 0 0 0 Gibbs Free Energy|Gibbs-Free Energy 0 0 0 0 0 0 Global mode(l|ls)|Local mode(l|ls) 0 0 0 0 0 0 Glomerulus 0 0 0 0 0 0 Glucuronidation 0 0 0 0 0 0 Glucuronide 0 0.001 0.001 0.001 0.001 0 Good Clinical Practice|Good Laboratory Practice|Good 0 0 0 0 0 0 Manufacturing Practice Graph-based metho(d|ds) 0 0 0 0 0 0 Grb2 phosphorylation 0 0 0 0 0 0 Green chemistry 0 0 0 0 0 0 Growth Inhibitory concentratio(n|ns)|GI50 0 0 0 0 0 0 Guanine binding protei(n|ns) 0 0 0 0 0 0 Halogen bonding 0 0 0 0 0 0 Hammett constant|Hammett equation 0 0 0 0 0 0 Hansch analysis|Hansch equation 0 0 0 0 0 0 Hansch-Fujita|Hansch–Fujita π-constant 0 0 0 0 0 0 Hapte(n|ns) 0 0.001 0.001 0 0 0 Hard dru(g|gs)|Hard-dru(g|gs) 0 0 0 0 0 0 Hashin(g|gs) 0 0 0 0 0 0 Heavy atom coun(t|ts) 0 0 0 0 0 0 Henderson-Hasselbach equation 0 0 0 0 0 0 Heterorecepto(r|rs) 0 0 0 0 0 0 Higher Risk Agen(t|ts) 0 0 0 0 0 0 Hill Langmuir equation 0 0 0 0 0 0 Hit-to-Lead|hit-to-lead chemistry 0 0 0 0 0 0 Human ether-a-go-go related gene|hERG 0 0 0 0 0 0 Hydrophobic fragmental constant 0 0 0 0 0 0 Hyper polarisatio(n|ns) 0 0 0 0 0 0 Idiosyncratic effect|Idiosyncratic toxicology 0 0 0 0 0 0 Implicit solvent|Implicit-solvent 0 0 0 0 0 0 Indicator variable 0 0 0 0 0 0 Informatics 0 0 0 0.001 0.001 0.001 In silico screening|in-silico screening 0 0 0 0 0 0 Institutional Animal Care and Use Committee|IACUC 0 0 0 0 0 0 Intellectual property|Intellectual-property 0 0 0 0 0 0 International Chemical Identifier|InChI|InChIKey 0 0 0 0 0 0 Interstitial flui(d|ds)|Interstitial-flui(d|ds) 0 0 0 0 0 0 Intestinal epithelium 0 0 0 0 0 0 Intra-arterial dosing|Intracerebral dosing|Intramuscular dosing| 0 0 0 0 0 0 Intraperitoneal dosing|Intrathecal dosing|Intravascular dosing| Intravenous dosing|Intrinsic activity|intrinsic solubility|intrinsic water Investigational Medicinal Product 0 0 0 0 0 0 Investigational new drug|Investigational new drug application 0 0 0 0 0 0 Investigational Review Board 0 0 0 0 0 0 Investigato(r|rs) Brochure 0 0 0 0 0 0 In vitro screening|In-vitro screening|In vivo screening|In-vivo 0 0 0 0 0 0 screening Ionisable grou(p|ps)|Ionisation|Ionisation constant|Ionisation stat(e|es)| 0 0 0 0.001 0 0 Ionisation-stat(e|es) Ionotropic effec(t|ts)|Ionotropic-effec(t|ts) 0 0 0 0 0 0 Ionotropic recepto(r|rs)|Ionotropic-recepto(r|rs) 0 0 0 0 0 0 ISIS keys 0 0 0 0 0 0 Isostere 0 0 0 0 0 0 Isotopically coded affinity ta(g|gs) 0 0 0 0 0 0 Jackknifing 0 0 0 0 0 0 Kernel metho(d|ds) 0 0 0 0 0 0 Kinetic solubility 0 0 0 0 0 0 Kohonen ma(p|ps)|Kohonen neural net 0 0 0 0 0 0 Large-scale synthesis 0 0 0 0 0 0 Latentiated dru(g|gs) 0 0 0 0 0 0 Lead generatio(n|ns)|Lead-generatio(n|ns) 0 0 0 0 0 0 Lead like|lead-like 0 0 0 0 0 0 Lead optimizatio(n|ns)|Lead-optimizatio(n|ns) 0 0 0 0 0 0 Lead validation|lead-validation 0 0 0 0 0 0 Leverage 0 0 0 0 0 0 Ligand based pharmacophore|ligand-based pharmacophore 0 0 0 0 0 0 Ligand desig(n|ns) 0 0 0 0 0 0 Ligand Efficiency|Ligand-Efficiency|Ligand efficiency dependent 0 0 0 0 0 0 lipophilicity|LELP Ligand gated channe(l|ls) 0 0 0 0 0 0 Ligand lipophilic efficiency|Ligand-lipophilicity efficiency|LiPE 0 0 0 0 0 0 Linear combination of atomic orbita(l|ls)|LCAO 0 0 0 0 0 0 Linear interaction energy 0 0 0 0 0 0 Lipinski|Lipinski rules|Lipinski’s rule 0 0 0 0 0 0 Loading of a property 0 0 0 0 0 0 Lowest Effective Concentratio(n|ns) 0 0 0 0 0 0 Lsosteres 0 0 0 0 0 0 Macromolecular Crystallographic Information File|mmCIF 0 0 0 0 0 0 Madin-Darby canine kidney membrane assay|MDCK 0 0.001 0.001 0 0 0 Markush structur(e|es) 0 0 0 0 0 0 Matched Molecular Pair 0 0 0 0 0 0 Median effective dose|ED50 0 0.002 0.001 0 0 0 Medicin(e|es) and Healthcare Products Regulatory Agency|MHRA 0 0 0 0 0 0 Metabotropic glutamate receptor|Metabotropic receptor 0 0 0 0 0 0 Me-too compound|Me-too drug 0 0 0 0 0 0 Microdose 0 0 0 0 0 0 Microsomal triglyceride transfer protein|MTTP 0 0 0 0 0 0 Microtitre plate 0 0 0 0 0 0 MIFs|Molecular Interaction Fiel(d|ds) 0 0 0 0 0 0 MlNDO/3 calculatio(n|ns) 0 0 0 0 0 0 MM2 calculatio(n|ns) 0 0 0 0 0 0 MNDO calculatio(n|ns) 0 0 0 0 0 0 Molar refractivity 0 0 0 0 0 0 Molecular connectivity index|molecular connectivity indices 0 0 0 0 0 0 Molecular descripto(r|rs)|Molecular-descripto(r|rs) 0 0 0 0 0 0 Molecular desig(n|ns)|Molecular-desig(n|ns) 0 0 0 0 0 0 Molecular (dis-)similarity 0 0 0 0 0 0 Molecular graph 0 0 0 0 0 0 Molecular graphics 0 0 0 0 0 0 Molecular imaging|Molecular-imaging 0 0 0 0 0.001 0.001 Molecular interaction potentia(l|ls)|Molecular lipophilic potentia(l|ls) 0 0 0 0 0 0 Molecular orbital calculatio(n|ns) 0 0 0 0 0 0 Molecular shape 0 0 0 0 0 0 Molecular similarity searching 0 0 0 0 0 0 Molecular therapeuti(c|cs) 0 0 0 0 0 0 Molecular topology|Molecular-topology 0 0 0 0 0 0 Monooxygenase 0 0.001 0.001 0.001 0 0 Mulliken population analysis|Mulliken populatio(n|ns) 0 0 0 0 0 0 Multidimensional scaling 0 0 0 0 0 0 Multiobjective optimization|multiparameter optimisation 0 0 0 0 0 0 Multiple targe(t|ts)|multiple-targe(t|ts)|multitarget-directed ligan(d|ds)| 0 0 0 0 0 0 MTDL|multitarget dru(g|gs)|multitarget drug discovery|MTDD Multivariate statistics 0 0 0 0 0 0 Murcko assembly 0 0 0 0 0 0 Mutual prodru(g|gs) 0 0 0 0 0 0 National Institute for Health and Care Excellence|NICE 0 0 0 0 0 0 Natural Inhibito(r|rs) 0 0 0 0 0 0 N-dealkylation 0 0 0 0 0 0 Neglected diseas(e|es) 0 0 0 0 0 0 Nephron 0 0.001 0.001 0.001 0 0 Nerve termina(l|ls) 0 0.001 0.001 0.001 0 0 Neutral antagonis(t|ts) 0 0 0 0 0 0 New Chemical Entit(y|ies) 0 0 0 0 0 0 New drug application|New Drug Application/Marketing Authorization 0 0 0 0 0 0 Nicotinamide adenine dinucleotide 0 0 0 0 0 0.001 Non-bonded energy ter(m|ms) 0 0 0 0 0 0 Non-classical isostere 0 0 0 0 0 0 Non-competitive antagonism|Noncompetitive antagonist|Non- 0 0 0 0 0 0 Competitive Inhibitor No Observed Adverse Event Level|NOAEL 0 0 0 0 0 0 Nuclear hormone recepto(r|rs) 0 0 0 0 0 0 Nuclear Medicin(e|es) 0 0 0.001 0.001 0.001 0 Nuclear recepto(r|es) 0 0 0.001 0.001 0.001 0.001 Obviousness 0 0 0 0 0 0 Off-labe(l|ls)|Off labe(l|ls) 0 0 0 0 0 0.001 Off targe(t|ts)|off-targe(t|ts)|off-target profiling|off-target effec(t|ts) 0 0 0 0 0 0.001 Organic cation transporte(r|rs) 0 0 0 0 0 0 Orphan diseas(e|es)|orphan-diseas(e|es) 0 0 0 0 0 0 Orphan dru(g|gs)|orphan-dru(g|gs) 0 0 0 0 0 0 Orphan produc(t|ts)|orphan-produc(t|ts) 0 0 0 0 0 0 Orphan recepto(r|rs)|orphan-recepto(r|rs) 0 0 0 0 0 0 Orthogonal projections to latent structur(e|es)|O-PLS 0 0 0 0 0 0 Orthosteric inhibito(r|rs) 0 0 0 0 0 0 Osmosis 0 0 0 0 0 0 Overfitting|overtraining 0 0 0 0 0 0 Oxidases 0 0 0 0 0 0 Paracellular 0 0 0 0 0 0 Parallel artificial membrane permeability assay|PAMPA 0 0 0 0 0 0 Parallel synthesis 0 0 0 0 0 0 Paramete(r|rs) space 0 0 0 0 0 0 Pareto front 0 0 0 0 0 0 Pareto optimization 0 0 0 0 0 0 Partial atomic charg(e|es) 0 0 0 0 0 0 Partnership 0 0 0.001 0.001 0.001 0.001 Passive transpor(t|ts) 0 0 0 0 0 0 Patentability 0 0 0 0 0 0 PCIL0 calculatio(n|ns) 0 0 0 0 0 0 Peptidomimetic 0 0 0 0 0 0 Peptoid 0 0 0 0 0 0 Percentage ionised 0 0 0 0 0 0 Percutaneous Administration 0 0 0 0 0 0 Perenteral dosage 0 0 0 0 0 0 Peripheral Nervous system 0 0.001 0.001 0.001 0.001 0.001 Pfeiffer's rule 0 0 0 0 0 0 Phage display 0 0 0 0.001 0 0 Pharmacogenetics|Pharmacogenomics 0 0 0 0 0.001 0.001 Pharmacological Prob(e|es) 0 0 0 0 0 0 Pharmacopoeia 0 0 0 0 0 0 Pharmacovigilance 0 0 0 0 0 0 Phase 0 clinical studies|Phase 0 clinical trial 0 0 0 0 0 0 Phase 1 metabolism 0 0 0 0 0 0 Phase 2 metabolism 0 0 0 0 0 0 Phase I clinical studies|Phase I clinical trial|Phase 1 clinical trial 0 0 0 0 0 0 Phase II clinical studies|Phase II clinical trial|Phase 2 clinical trial 0 0 0 0 0 0 Phase III clinical studies|Phase III clinical trial|Phase 3 clinical trial 0 0 0 0 0 0 Phase IV clinical studies|Phase IV clinical trial|Phase 4 clinical trial 0 0 0 0 0 0 Phase zero|Phase O 0 0 0 0 0 0 Phosphotransferase 0 0.001 0 0 0 0 Physiological antagonism 0 0 0 0 0 0 Pinocytosis 0 0 0 0 0 0 Pivotal study 0 0 0 0 0 0 PLS latent variabl(e|es) 0 0 0 0 0 0 PLS loading 0 0 0 0 0 0 Polar surface area 0 0 0 0 0 0 Polymorph 0 0 0 0 0 0 Portal system 0 0 0 0 0 0 Pose diagram 0 0 0 0 0 0 Posterior probability 0 0 0 0 0 0 Post-marketing surveillance 0 0 0 0 0 0 Post synaptic membrane 0 0 0 0 0 0 Potential genotoxic impurity 0 0 0 0 0 0 Preclinical candidat(e|es) 0 0 0 0 0 0 Prediction se(t|ts) 0 0 0 0 0 0 Pre-systemic metabolism 0 0 0 0 0 0 Principal Investigator 0 0 0 0 0 0 Principal propert(y|ies) 0 0 0 0 0 0 Prio(n|ns) 0 0 0.001 0.001 0.001 0.001 Prior probability 0 0 0 0 0 0 Privileged structur(e|es)|Privileged scaffol(d|ds) 0 0 0 0 0 0 Projection to latent structur(e|es) 0 0 0 0 0 0 Proof of Concep(t|ts) 0 0 0 0 0 0.001 Property based drug design 0 0 0 0 0 0 Proteosome 0 0 0 0 0 0 Prototype dru(g|gs) 0 0 0 0 0 0 QM/MM 0 0 0 0 0 0 QTc interval|QT Interval 0 0 0.001 0.001 0.001 0.001 Qualified Person 0 0 0 0 0 0 Q wave 0 0 0 0 0 0 Radiolabelling 0 0 0 0 0 0 Randomisation 0 0 0 0 0 0.001 Rat sarcoma protei(n|ns) 0 0 0 0 0 0 Reactive metabolit(e|es) 0 0 0 0 0 0 Receptor domai(n|ns) 0 0 0 0 0 0 Receptor mapping 0 0 0 0 0 0 Receptor reserve 0 0 0 0 0 0 Receptor tone 0 0 0 0 0 0 Recursive partitioning 0 0 0 0 0 0 Reductases 0 0 0 0 0 0 Regularization 0 0 0 0 0 0 Regulatory Affai(r|rs) 0 0 0 0 0 0 Relative bioavailability 0 0 0 0 0 0 Renal tubule 0 0 0 0 0 0 Reporter assa(y|ies) 0 0 0 0 0 0.001 Reproductive Toxicology 0 0 0 0 0 0 Repurposing 0 0 0 0 0 0 Response scrambling 0 0 0 0 0 0 Retinoid recepto(r|rs)|Retinoi(d|ds) 0 0.001 0.002 0.001 0.001 0.001 Retrosynthesis 0 0 0 0 0 0 Retrovirus(e|es) 0 0.001 0.001 0.001 0 0 R-group decomposition 0 0 0 0 0 0 Rhodopsin family 0 0 0 0 0 0 Ridge regression 0 0 0 0 0 0 RNAi therapeuti(c|cs)|RNAi-therapeuti(c|cs) 0 0 0 0 0 0 Rotamer librar(y|ies) 0 0 0 0 0 0 Rule of five|Rule of three 0 0 0 0 0 0 Safety assessment candidate 0 0 0 0 0 0 Scatchard plot 0 0 0 0 0 0 Schild equation 0 0 0 0 0 0 Scintillation proximity assay 0 0 0 0 0 0 Second messenger 0 0.002 0.001 0.001 0.001 0 Secretin 0 0 0 0 0 0 Secretory mechanism 0 0 0 0 0 0 Self-organizing ma(p|ps) 0 0 0 0 0 0 Semi-empirical metho(d|ds)|Semi-empirical quantum chemical 0 0 0 0 0 0 metho(d|ds) Sensory nervous system 0 0 0 0 0 0 Sequential simplex method 0 0 0 0 0 0 Sequest 0 0 0 0 0 0 Serious Adverse Event 0 0 0 0 0 0 SIMCA 0 0 0 0 0 0 Simulated annealing 0 0 0 0 0 0 Single compartment model 0 0 0 0 0 0 Site-specific delivery 0 0 0 0 0 0 SMARTS 0 0 0 0 0 0 SMILES|simplified molecular input line entry system 0 0 0 0 0 0 SMIRKS 0 0 0 0 0 0 Soft dru(g|gs) 0 0 0 0 0 0 Solvent-accessible surface|Solvent accessible surface|SASA 0 0 0 0 0 0 Spare receptor 0 0 0 0 0 0 Specificity of a two-class mode(l|ls) 0 0 0 0 0 0 Split-and-mix synthesis 0 0 0 0 0 0 Spray-dry 0 0 0 0 0 0 Standard error of estimates|Standard error of prediction 0 0 0 0 0 0 Standard Operating Procedure 0 0 0 0 0 0 Stater-type orbitals 0 0 0 0 0 0 Stereoisomer|Stereo-isomer 0 0 0 0 0 0 STO-3G basis set 0 0 0 0 0 0 Structural alert 0 0 0 0 0 0 Structural Homology|Structural-Homology|Structural homologue| 0 0 0 0 0 0 Structural-homologue Structural keys 0 0 0 0 0 0 SBDD|Structure-based design|Structure based drug design|Structure- 0 0 0 0 0 0 based drug design|structure based drug discovery|Structure-based design|Structure guided lead optimization|Receptor-based virtual screening|Target-based drug discovery Structure-based pharmacophor(e|es)|structure based pharmacophor(e| 0 0 0 0 0 0 es)|structure based virtual screening Structure diagram 0 0 0 0 0 0 Structure-property correlatio(n|ns) 0 0 0 0 0 0 Study of structural basis for toxicity 0 0 0 0 0 0 Subcutaneous dosing 0 0 0 0 0 0 Substructure searching 0 0 0 0 0 0 Supersaturated solution 0 0 0 0 0 0 Supervised learning 0 0 0 0 0 0 Swain-Lupton paramete(r|rs) 0 0 0 0 0 0 Sympathetic nervous system 0 0.001 0.001 0.001 0 0.001 Synaptic cleft 0 0 0 0 0 0 Taft steric paramete(r|rs) 0 0 0 0 0 0 Tanimoto|Tanimoto similarity|Tanimoto-similarity|Tanimoto 0 0 0 0 0 0 coefficient Tautomer|tautomerism 0 0 0 0 0 0 Teratogen 0 0 0 0 0 0 Terminal half-life 0 0 0 0 0 0 Thermodynamic solubility 0 0 0 0 0 0 Three-dimensional database searching|3D database searching 0 0 0 0 0 0 Tool Compoun(d|ds) 0 0 0 0 0 0 Topliss tree 0 0 0 0 0 0 Topological index 0 0 0 0 0 0 Topological polar surface area|TPSA 0 0 0 0 0 0 Transcellular absorption|Transcellular fluid 0 0 0 0 0 0 Transcytosis 0 0 0 0 0 0 Transduction mechanism 0 0 0 0 0 0 Transition-state analo(g|gs) 0 0 0 0 0 0 Transpeptidases 0 0 0 0 0 0 True negative|true-negative|True positive|True-positive 0 0 0 0 0 0 Turbidimetric solubility 0 0 0 0 0 0 Tversky similarity 0 0 0 0 0 0 T wave 0 0 0 0 0 0 Two compartment model 0 0 0 0 0 0 Two state mode(l|ls) 0 0 0 0 0 0 Type 1 human adverse drug reactions|Type 2 human adverse drug 0 0 0 0 0 0 reactions Tyrosine kinase domain 0 0 0 0 0 0 Ultra-high-throughput screening|UHTS 0 0 0 0 0 0 Uncompetitive Inhibito(r|rs) 0 0 0 0 0 0 *Normalized term frequency is used as normalized Unigram score

S1-Table 2: 2-Keyword Unigram for India and World data. Table is sorted by India Unigram score . _mix has been used for combining similar terms with the main term in the following tables.

Term Normalized Unigram Score* Term name India World 90- World 96- World 01- World 06- World 11- 95 00 05 10 15 Compound_mix 0.286 0.193 0.208 0.222 0.22 0.217 Drug 0.145 0.089 0.087 0.089 0.09 0.095 Compound 0.12 0.056 0.059 0.07 0.076 0.078 Synthesis 0.088 0.061 0.055 0.053 0.049 0.048 Target_mix 0.088 0.126 0.148 0.153 0.154 0.156 Assay 0.063 0.047 0.047 0.046 0.044 0.045 Inhibitor 0.05 0.055 0.067 0.07 0.063 0.058 Receptor 0.046 0.099 0.11 0.103 0.092 0.082 Toxicity 0.043 0.021 0.022 0.023 0.023 0.024 Lead 0.041 0.025 0.032 0.037 0.041 0.044 Target 0.037 0.027 0.037 0.047 0.057 0.067 V Screening 0.035 0.022 0.026 0.03 0.033 0.036 Cluster 0.033 0.024 0.028 0.033 0.038 0.042 LBDD 0.03 0.019 0.027 0.03 0.03 0.026 Specificity 0.029 0.03 0.031 0.028 0.027 0.028 NMR 0.026 0.011 0.012 0.014 0.014 0.013 Analog 0.023 0.025 0.023 0.021 0.019 0.018 QSAR_mix 0.023 0.011 0.014 0.017 0.02 0.025 Docking 0.019 0.003 0.005 0.007 0.008 0.01 Electron microscopy 0.019 0.012 0.011 0.01 0.01 0.012 Spectroscopic 0.018 0.002 0.004 0.005 0.006 0.006 MD 0.017 0.007 0.009 0.014 0.019 0.023 X-ray 0.016 0.003 0.006 0.009 0.011 0.009 Physicochemical 0.014 0.003 0.002 0.003 0.004 0.005 DFT 0.013 0 0 0.003 0.006 0.007 Similarity 0.013 0.01 0.011 0.01 0.009 0.009 Correlation coefficient 0.012 0.007 0.009 0.009 0.01 0.01 Precision 0.012 0.008 0.009 0.011 0.012 0.014 Regression analysis 0.012 0.007 0.01 0.012 0.014 0.017 Algorithm 0.01 0.006 0.009 0.013 0.018 0.021 H-Bonding 0.01 0.001 0.002 0.003 0.003 0.003 Selectivity 0.009 0.006 0.007 0.008 0.008 0.009 IC50 0.008 0.006 0.006 0.003 0.002 0.004 Drug discovery 0.007 0.001 0.002 0.004 0.005 0.006 Drug resistance 0.007 0.002 0.002 0.003 0.003 0.004 Scaffold-hopping 0.007 0 0.001 0.003 0.006 0.008 Alignment 0.006 0.003 0.004 0.005 0.006 0.006 ANN 0.005 0.002 0.003 0.004 0.005 0.006 Free energy 0.005 0.001 0.001 0.002 0.002 0.002 HOMO/LUMO 0.005 0.001 0.001 0.002 0.002 0.002 Homolog 0.005 0.002 0.004 0.004 0.004 0.004 Hydrophobicity 0.005 0.002 0.002 0.002 0.002 0.003 QSAR 0.005 0 0 0.001 0.001 0.001 Descriptor 0.004 0.001 0.001 0.002 0.002 0.002 Molecular modeling 0.004 0.001 0.001 0.002 0.001 0.001 Quantum chemical 0.004 0 0 0.001 0.002 0.002 SAR 0.004 0.001 0.001 0.001 0.001 0.002 BLAST 0.003 0.002 0.002 0.002 0.002 0.002 FP/FN 0.003 0.005 0.005 0.004 0.004 0.004 Ki 0.003 0.005 0.005 0.003 0.002 0.003 Pharmacophore 0.003 0 0 0.001 0.001 0.001 Area under curve 0.002 0.001 0.002 0.002 0.002 0.004 Chemical structure 0.002 0.001 0.001 0.001 0.001 0.002 Combinatorial library 0.002 0.001 0.002 0.002 0.002 0.002 Concordance 0.002 0.002 0.002 0.003 0.003 0.003 Continuum 0.002 0.001 0.002 0.002 0.003 0.003 Drug interaction 0.002 0.001 0.002 0.002 0.002 0.002 ED50 0.002 0.004 0.003 0.002 0.001 0.001 Experimental design 0.002 0.001 0.001 0.003 0.003 0.003 Factorial design 0.002 0 0 0.001 0.001 0.001 Fingerprint 0.002 0.001 0.001 0.001 0.002 0.002 HBA/HBD 0.002 0 0.001 0.001 0.001 0.001 HTS 0.002 0 0.001 0.002 0.003 0.003 Mass spectroscopy 0.002 0 0 0.001 0.001 0.001 Molecular mechanics 0.002 0.001 0.001 0.001 0.001 0.001 Monte Carlo 0.002 0.001 0.002 0.003 0.004 0.004 Normalization 0.002 0.003 0.003 0.003 0.003 0.003 PCA 0.002 0.002 0.002 0.002 0.003 0.004 PDB 0.002 0 0 0.001 0.001 0.001 Phylogeny 0.002 0.001 0.001 0.002 0.002 0.003 Training/Test 0.002 0 0 0.001 0.001 0.001 Validation 0.002 0 0.001 0.001 0.002 0.002 Chemical diversity 0.001 0 0 0 0.001 0.001 Conformational analysis 0.001 0 0 0 0 0 Discriminant analysis 0.001 0.001 0.001 0.001 0.001 0.001 Drug cocktail 0.001 0.001 0.001 0.001 0.001 0.001 EC50 0.001 0.004 0.003 0.002 0.001 0.001 Error 0.001 0 0 0 0.001 0.001 GRID 0.001 0.001 0.001 0.001 0.002 0.002 Log P 0.001 0 0 0 0 0 Pattern recognition 0.001 0 0 0.001 0.001 0.001 PLS 0.001 0 0 0.001 0.001 0.002 Rational design 0.001 0 0.001 0.001 0.001 0.001 Sensitivity analysis 0.001 0 0.001 0.001 0.001 0.002 SFR 0.001 0 0 0 0 0 AMBER 0 0 0 0 0 0 Energy minimization 0 0 0 0 0 0 Simulated annealing 0 0 0 0 0 0 Structural Homology 0 0 0 0 0 0 TP/TN 0 0 0 0 0 0 *Normalized term frequency is used as normalized Unigram score

S1-Table 3: Bigram calculation using 2-Keyword set for India and World. Table is sorted by India Bigram score

Term Combination nPMI* Score Term 1 Term 2 India World World 96- World 01- World 06- World 11- 90-95 00 05 10 15 QSAR_mix Regression analysis 0.844 0.91 0.91 0.902 0.892 0.892 Receptor Target_mix 0.788 0.895 0.867 0.826 0.785 0.744 QSAR SAR 0.761 0.727 0.733 0.716 0.727 0.697 Target_mix Target 0.739 0.57 0.579 0.614 0.654 0.69 Correlation coefficient QSAR_mix 0.738 0.726 0.692 0.692 0.711 0.715 QSAR_mix QSAR 0.699 0.531 0.527 0.564 0.541 0.504 FP/FN TP/TN 0.651 0.596 0.622 0.622 0.618 0.621 Compound_mix Drug 0.647 0.678 0.644 0.621 0.63 0.651 Compound Compound_mix 0.589 0.569 0.553 0.566 0.588 0.6 Algorithm ANN 0.517 0.426 0.416 0.387 0.386 0.383 MD Monte Carlo 0.478 0.494 0.498 0.487 0.469 0.439 IC50 Ki 0.461 0.398 0.404 0.415 0.392 0.339 H-Bonding X-ray 0.452 0.473 0.424 0.373 0.38 0.415 NMR Spectroscopic 0.441 0.436 0.441 0.446 0.454 0.475 Compound_mix Inhibitor 0.417 0.566 0.58 0.565 0.547 0.538 MD Molecular mechanics 0.411 0.392 0.395 0.391 0.436 0.436 Drug discovery Drug 0.394 0.339 0.383 0.433 0.457 0.466 Drug Drug resistance 0.393 0.382 0.404 0.412 0.417 0.432 Specificity TP/TN 0.37 0.292 0.304 0.313 0.302 0.294 NMR Synthesis 0.365 0.098 0.155 0.199 0.24 0.258 LBDD X-ray 0.361 0.242 0.298 0.316 0.326 0.336 FP/FN Specificity 0.359 0.322 0.338 0.338 0.326 0.318 Correlation coefficient Precision 0.359 0.186 0.203 0.205 0.202 0.187 Compound_mix LBDD 0.356 0.416 0.433 0.431 0.431 0.42 Analog SAR 0.355 0.288 0.298 0.296 0.316 0.323 ANN Cluster 0.354 0.226 0.243 0.266 0.283 0.302 Chemical structure NMR 0.343 0.259 0.254 0.288 0.311 0.356 Compound Synthesis 0.342 0.168 0.2 0.222 0.244 0.263 Drug discovery Target 0.338 0.19 0.217 0.242 0.232 0.212 Cluster Discriminant analysis 0.331 0.27 0.295 0.305 0.31 0.299 Chemical structure Compound 0.326 0.417 0.411 0.4 0.392 0.394 LBDD Receptor 0.325 0.408 0.387 0.376 0.361 0.354 Inhibitor SAR 0.322 0.148 0.174 0.179 0.218 0.249 Alignment Similarity 0.322 0.285 0.257 0.266 0.257 0.22 Precision Specificity 0.316 0.05 0.089 0.13 0.166 0.198 Compound NMR 0.309 0.276 0.3 0.312 0.314 0.321 Compound Physicochemical 0.306 0.322 0.323 0.301 0.29 0.28 Drug Drug interaction 0.305 0.355 0.377 0.384 0.384 0.382 LBDD Spectroscopic 0.304 0.196 0.197 0.207 0.198 0.209 Compound SAR 0.304 0.297 0.311 0.302 0.308 0.321 Compound QSAR 0.304 0.274 0.3 0.304 0.299 0.293 Drug discovery Target_mix 0.296 0.122 0.154 0.183 0.185 0.18 Drug discovery Inhibitor 0.294 0.148 0.147 0.149 0.177 0.204 IC50 Inhibitor 0.292 0.301 0.284 0.243 0.24 0.271 Correlation coefficient Regression analysis 0.292 0.337 0.311 0.264 0.198 0.159 Compound Pharmacophore 0.29 0.262 0.271 0.278 0.277 0.284 Drug cocktail Drug 0.289 0.338 0.343 0.338 0.336 0.348 LBDD NMR 0.288 0.118 0.17 0.206 0.216 0.219 LBDD Synthesis 0.283 0.075 0.112 0.156 0.192 0.216 Inhibitor Ki 0.283 0.295 0.238 0.177 0.152 0.169 Compound Descriptor 0.271 0.127 0.188 0.242 0.213 0.181 LBDD Target_mix 0.268 0.362 0.335 0.306 0.276 0.257 Assay IC50 0.267 0.118 0.151 0.207 0.244 0.275 Hydrophobicity Physicochemical 0.266 0.375 0.395 0.382 0.355 0.333 Inhibitor Target 0.264 0.027 0.056 0.113 0.153 0.187 Inhibitor Target_mix 0.263 0.092 0.121 0.167 0.205 0.227 Algorithm Cluster 0.263 0.145 0.156 0.178 0.185 0.179 Precision QSAR_mix 0.262 0.143 0.142 0.128 0.124 0.113 LBDD Molecular modeling 0.262 0.237 0.231 0.222 0.215 0.232 Concordance Specificity 0.262 0.139 0.153 0.165 0.175 0.177 Compound HOMO/LUMO 0.261 0.101 0.104 0.115 0.12 0.131 Homolog Similarity 0.259 0.241 0.263 0.206 0.166 0.119 Compound_mix Drug discovery 0.255 0.23 0.247 0.269 0.288 0.303 Pharmacophore Target_mix 0.254 0.187 0.165 0.144 0.157 0.154 Compound_mix Drug resistance 0.254 0.259 0.26 0.256 0.262 0.281 Cluster Similarity 0.254 0.127 0.144 0.17 0.166 0.148 Analog Synthesis 0.251 0.201 0.22 0.252 0.255 0.232 Inhibitor Molecular modeling 0.249 0.112 0.108 0.115 0.156 0.175 Compound IC50 0.247 0.243 0.257 0.237 0.242 0.311 Spectroscopic Synthesis 0.244 0.046 0.082 0.117 0.135 0.163 Docking V Screening 0.241 0.149 0.127 0.141 0.164 0.162 Selectivity Synthesis 0.237 0.096 0.141 0.181 0.208 0.236 SAR Synthesis 0.237 0.213 0.228 0.244 0.272 0.293 Pharmacophore Receptor 0.233 0.21 0.186 0.159 0.159 0.15 Homolog Target_mix 0.225 0.058 0.058 0.072 0.094 0.133 IC50 Synthesis 0.224 0.152 0.175 0.155 0.166 0.225 NMR X-ray 0.223 0.338 0.331 0.319 0.293 0.309 Algorithm Monte Carlo 0.222 0.337 0.33 0.289 0.285 0.268 Drug Rational design 0.22 0.196 0.193 0.203 0.186 0.158 Compound_mix Synthesis 0.22 0.122 0.146 0.158 0.169 0.173 Compound X-ray 0.216 0.114 0.16 0.18 0.272 0.235 Compound_mix QSAR 0.213 0.163 0.176 0.182 0.188 0.19 Compound Drug discovery 0.212 0.221 0.238 0.237 0.239 0.25 H-Bonding NMR 0.209 0.339 0.335 0.295 0.257 0.246 H-Bonding LBDD 0.209 0.212 0.215 0.204 0.232 0.237 Compound Spectroscopic 0.209 0.223 0.257 0.265 0.277 0.293 Algorithm Alignment 0.208 0.262 0.241 0.245 0.228 0.183 LBDD Selectivity 0.205 0.223 0.216 0.203 0.206 0.22 Compound_mix SAR 0.205 0.174 0.184 0.185 0.199 0.21 Compound_mix Physicochemical 0.205 0.17 0.169 0.162 0.169 0.171 Analog Inhibitor 0.203 0.203 0.19 0.164 0.159 0.138 Algorithm MD 0.203 0.286 0.265 0.235 0.218 0.193 Synthesis X-ray 0.202 0.019 0.102 0.172 0.183 0.217 Compound_mix Pharmacophore 0.202 0.167 0.169 0.181 0.194 0.197 Receptor SAR 0.199 0.117 0.12 0.103 0.102 0.095 Free energy LBDD 0.199 0.19 0.168 0.144 0.157 0.202 LBDD MD 0.198 0.029 0.016 0.003 0.017 0.05 Inhibitor Receptor 0.197 0.102 0.129 0.17 0.206 0.219 Compound_mix Drug interaction 0.197 0.241 0.243 0.239 0.242 0.249 Specificity V Screening 0.196 0.172 0.176 0.187 0.191 0.192 Drug interaction Inhibitor 0.196 0.105 0.194 0.184 0.202 0.233 Assay Specificity 0.195 0.178 0.164 0.167 0.17 0.166 Docking QSAR_mix 0.194 0.14 0.104 0.118 0.124 0.115 Compound_mix NMR 0.194 0.12 0.133 0.156 0.172 0.184 Rational design Target_mix 0.193 0.102 0.09 0.118 0.11 0.086 Analog Compound 0.193 0.229 0.22 0.205 0.192 0.178 FP/FN V Screening 0.192 0.276 0.282 0.257 0.243 0.248 Chemical structure Compound_mix 0.192 0.237 0.228 0.226 0.231 0.237 Analog IC50 0.19 0.252 0.237 0.192 0.18 0.206 Molecular modeling NMR 0.189 0.31 0.319 0.296 0.262 0.246 Molecular mechanics NMR 0.186 0.362 0.335 0.274 0.214 0.191 LBDD Target 0.186 0.068 0.106 0.105 0.104 0.106 Compound_mix Drug cocktail 0.186 0.229 0.221 0.21 0.212 0.226 Chemical structure Synthesis 0.186 0.085 0.105 0.129 0.144 0.173 Compound_mix IC50 0.185 0.213 0.21 0.185 0.185 0.224 Algorithm Similarity 0.185 0.087 0.098 0.136 0.145 0.171 SAR Target_mix 0.184 0.099 0.104 0.085 0.09 0.098 Analog Molecular modeling 0.183 0.222 0.237 0.218 0.217 0.199 IC50 Selectivity 0.182 0.262 0.252 0.205 0.211 0.245 Compound H-Bonding 0.179 0.16 0.184 0.186 0.232 0.215 MD X-ray 0.177 0.234 0.148 0.098 0.09 0.112 Receptor Target 0.176 0.065 0.078 0.102 0.121 0.137 Assay Precision 0.174 0.116 0.111 0.1 0.086 0.06 Molecular modeling Target_mix 0.173 0.091 0.089 0.079 0.078 0.083 Combinatorial library Target_mix 0.171 0.081 0.081 0.087 0.091 0.092 Compound LBDD 0.169 0.111 0.128 0.149 0.181 0.185 Inhibitor LBDD 0.166 0.061 0.055 0.064 0.078 0.098 EC50 Toxicity 0.166 0.053 0.101 0.229 0.252 0.256 Drug Inhibitor 0.166 0.08 0.123 0.161 0.187 0.212 Compound_mix Descriptor 0.166 0.032 0.07 0.112 0.101 0.077 Compound Selectivity 0.164 0.211 0.231 0.218 0.223 0.224 Compound_mix Rational design 0.164 0.151 0.152 0.151 0.146 0.135 Analog Selectivity 0.163 0.219 0.215 0.212 0.193 0.172 Molecular modeling Synthesis 0.162 0.131 0.135 0.175 0.191 0.203 Compound Molecular modeling 0.162 0.204 0.195 0.185 0.185 0.203 Assay EC50 0.162 0.04 0.086 0.144 0.168 0.193 Precision Regression analysis 0.157 0.093 0.075 0.054 0.046 0.04 Compound_mix X-ray 0.156 0.093 0.119 0.132 0.181 0.164 Correlation coefficient Specificity 0.151 0.003 0.011 0.037 0.055 0.064 Compound Inhibitor 0.151 0.153 0.134 0.105 0.116 0.137 Drug resistance Inhibitor 0.149 0.071 0.098 0.14 0.182 0.217 Assay Toxicity 0.149 0.033 0.055 0.084 0.109 0.119 Homolog Receptor 0.147 0.057 0.044 0.061 0.091 0.132 Compound Molecular mechanics 0.147 0.175 0.149 0.135 0.109 0.121 Compound EC50 0.145 0.113 0.147 0.172 0.181 0.209 Inhibitor Selectivity 0.144 0.105 0.112 0.104 0.123 0.131 Compound_mix Spectroscopic 0.142 0.115 0.126 0.136 0.148 0.166 Compound_mix Molecular modeling 0.14 0.13 0.124 0.125 0.135 0.147 Compound_mix HOMO/LUMO 0.14 0.036 0.044 0.049 0.05 0.061 Compound_mix Target_mix 0.138 0.112 0.13 0.146 0.154 0.155 Alignment Cluster 0.138 0.085 0.095 0.102 0.075 0.053 Drug cocktail Toxicity 0.135 0.218 0.233 0.217 0.194 0.199 Compound_mix Target 0.132 0.012 0.043 0.074 0.094 0.107 Analog LBDD 0.132 0.162 0.15 0.145 0.126 0.122 Inhibitor X-ray 0.131 0.117 0.097 0.066 0.067 0.089 Analog Compound_mix 0.13 0.169 0.168 0.153 0.14 0.123 Ki Receptor 0.129 0.138 0.11 0.088 0.105 0.142 Assay Concordance 0.129 0.096 0.109 0.107 0.122 0.099 Drug discovery Receptor 0.128 0.072 0.06 0.067 0.08 0.085 IC50 LBDD 0.127 0.185 0.13 0.069 0.073 0.098 Analog Hydrophobicity 0.127 0.172 0.172 0.15 0.125 0.123 Drug IC50 0.126 0.097 0.114 0.13 0.116 0.157 IC50 Target 0.125 0.01 0.026 0.051 0.052 0.074 Ki Target_mix 0.124 0.115 0.087 0.06 0.075 0.103 Inhibitor Synthesis 0.124 0.225 0.212 0.176 0.151 0.122 H-Bonding Synthesis 0.123 0.052 0.074 0.112 0.131 0.144 Analog X-ray 0.123 0.163 0.164 0.17 0.137 0.137 Algorithm Specificity 0.123 0.014 0.043 0.065 0.079 0.091 Molecular modeling Receptor 0.122 0.098 0.097 0.085 0.079 0.096 Drug Toxicity 0.121 0.181 0.184 0.167 0.164 0.166 Receptor Selectivity 0.119 0.171 0.148 0.106 0.096 0.074 Compound_mix Log P 0.119 0.146 0.14 0.145 0.142 0.143 Compound_mix Mass spectroscopy 0.116 0.082 0.093 0.068 0.071 0.087 Assay V Screening 0.116 0.097 0.102 0.131 0.147 0.138 Selectivity Target_mix 0.115 0.158 0.137 0.099 0.097 0.084 Analog Ki 0.114 0.239 0.207 0.124 0.107 0.097 Compound Toxicity 0.113 0.208 0.186 0.18 0.168 0.175 Algorithm QSAR_mix 0.111 0.056 0.055 0.032 0.025 0.008 Specificity Target 0.108 0.101 0.097 0.076 0.067 0.05 IC50 Toxicity 0.108 0.052 0.093 0.115 0.107 0.15 Drug interaction Toxicity 0.108 0.203 0.206 0.186 0.193 0.171 Compound_mix Selectivity 0.107 0.136 0.144 0.136 0.142 0.144 NMR Physicochemical 0.106 0.156 0.154 0.13 0.144 0.14 Drug Physicochemical 0.106 0.035 0.082 0.085 0.104 0.121 Docking Specificity 0.106 0.088 0.102 0.101 0.119 0.124 Analog H-Bonding 0.106 0.181 0.191 0.151 0.117 0.114 Compound_mix H-Bonding 0.105 0.096 0.103 0.096 0.128 0.122 Analog Target_mix 0.103 0.132 0.097 0.07 0.053 0.03 Selectivity Target 0.102 0.07 0.083 0.073 0.091 0.094 Compound_mix Receptor 0.101 0.132 0.148 0.16 0.166 0.162 Analog Receptor 0.101 0.153 0.112 0.089 0.074 0.055 Ki LBDD 0.1 0.193 0.148 0.066 0.054 0.085 Compound Hydrophobicity 0.1 0.214 0.227 0.211 0.194 0.19 Cluster Concordance 0.1 0.109 0.093 0.081 0.082 0.081 Compound_mix Toxicity 0.099 0.158 0.144 0.142 0.145 0.154 ANN MD 0.098 0.253 0.231 0.15 0.118 0.09 Compound_mix EC50 0.097 0.116 0.131 0.125 0.132 0.149 Assay FP/FN 0.095 0.141 0.122 0.114 0.12 0.12 Compound_mix Molecular mechanics 0.091 0.095 0.078 0.058 0.048 0.061 IC50 Target_mix 0.089 0.175 0.13 0.076 0.052 0.055 Compound Ki 0.089 0.171 0.164 0.084 0.051 0.068 Combinatorial library Compound_mix 0.089 0.014 0.109 0.102 0.083 0.082 BLAST Cluster 0.089 0.122 0.096 0.107 0.101 0.078 Physicochemical Synthesis 0.088 0.056 0.073 0.076 0.091 0.113 ED50 Receptor 0.087 0.172 0.136 0.064 0.055 0.055 Drug EC50 0.087 0.036 0.051 0.064 0.083 0.108 Similarity X-ray 0.086 0.145 0.155 0.149 0.119 0.105 QSAR_mix Specificity 0.086 0.005 0.01 0.029 0.043 0.044 Selectivity Specificity 0.084 0.121 0.12 0.115 0.119 0.106 Compound_mix Ki 0.084 0.166 0.133 0.074 0.048 0.061 Analog NMR 0.084 0.135 0.141 0.13 0.127 0.13 MD NMR 0.083 0.236 0.224 0.145 0.105 0.087 Analog Target 0.083 0.019 0.032 0.026 0.022 0.007 Hydrophobicity Synthesis 0.082 0.112 0.124 0.127 0.145 0.158 Lead Toxicity 0.081 0.029 0.022 0.034 0.029 0.025 Compound Target 0.081 0.037 0.038 0.036 0.04 0.047 Assay Compound 0.081 0.085 0.088 0.098 0.106 0.116 Compound Lead 0.078 0.02 0.034 0.047 0.044 0.044 Algorithm V Screening 0.078 0.024 0.023 0.027 0.021 0.019 Compound Drug 0.075 0.105 0.113 0.097 0.096 0.116 EC50 Receptor 0.073 0.257 0.241 0.155 0.117 0.109 Assay Inhibitor 0.072 0.043 0.059 0.084 0.106 0.131 Ki Synthesis 0.069 0.094 0.105 0.056 0.046 0.063 ED50 Inhibitor 0.069 0.117 0.098 0.053 0.037 0.042 Compound_mix Hydrophobicity 0.069 0.113 0.117 0.107 0.101 0.106 QSAR_mix V Screening 0.068 0.016 0.012 0.018 0.021 0.012 LBDD Similarity 0.068 0.059 0.029 0.012 0.03 0.02 Analog Drug 0.067 0.054 0.081 0.077 0.079 0.078 EC50 Target_mix 0.066 0.224 0.204 0.12 0.088 0.084 EC50 Inhibitor 0.065 0.165 0.16 0.125 0.132 0.153 Chemical structure Drug 0.064 0.097 0.09 0.105 0.092 0.101 Drug ED50 0.063 0.104 0.122 0.11 0.08 0.073 Assay Drug resistance 0.063 0.068 0.093 0.099 0.1 0.1 Cluster FP/FN 0.062 0.033 0.035 0.041 0.038 0.028 Target Toxicity 0.061 0.059 0.052 0.05 0.047 0.047 EC50 Synthesis 0.061 0.059 0.073 0.056 0.076 0.122 Compound Free energy 0.058 0.109 0.102 0.106 0.099 0.116 Specificity Target_mix 0.052 0.049 0.035 0.022 0.021 0.013 Lead V Screening 0.052 0.005 0.013 0.021 0.015 0.015 Assay Target 0.052 0.073 0.05 0.047 0.057 0.086 Assay Synthesis 0.05 0.043 0.047 0.048 0.045 0.044 Cluster QSAR_mix 0.048 0.021 0.01 0.02 0.013 0.017 Compound_mix ED50 0.047 0.121 0.121 0.077 0.047 0.042 Assay Compound_mix 0.047 0.033 0.045 0.058 0.07 0.091 Synthesis Target 0.046 0.036 0.041 0.038 0.037 0.032 LBDD Specificity 0.046 0.121 0.09 0.059 0.037 0.033 Compound_mix Free energy 0.045 0.057 0.048 0.039 0.043 0.073 Analog Spectroscopic 0.045 0.099 0.095 0.093 0.093 0.126 Synthesis Target_mix 0.041 0.073 0.074 0.056 0.048 0.029 Drug Hydrophobicity 0.041 0.07 0.081 0.076 0.066 0.072 Cluster Regression analysis 0.041 0.019 0.007 0.008 0.002 0.007 Specificity X-ray 0.04 0.106 0.145 0.124 0.098 0.087 Assay Target_mix 0.04 0.047 0.038 0.041 0.054 0.075 Compound Target_mix 0.039 0.048 0.037 0.018 0.017 0.023 ED50 Target_mix 0.038 0.144 0.109 0.044 0.027 0.026 Compound ED50 0.037 0.153 0.156 0.091 0.051 0.038 Receptor Synthesis 0.035 0.079 0.081 0.058 0.051 0.027 Algorithm Precision 0.034 0.113 0.111 0.109 0.102 0.122 IC50 Receptor 0.033 0.2 0.153 0.085 0.049 0.034 Cluster Specificity 0.033 0.016 0.027 0.04 0.051 0.061 Assay Selectivity 0.033 0.044 0.057 0.036 0.067 0.076 FP/FN Lead 0.031 0.04 0.016 0.023 0.044 0.044 Drug resistance Toxicity 0.03 0.132 0.119 0.1 0.089 0.072 Similarity Specificity 0.026 0.035 0.048 0.05 0.035 0.017 Drug Selectivity 0.025 0.064 0.063 0.052 0.054 0.068 Inhibitor Toxicity 0.024 0.011 0.04 0.063 0.083 0.093 Compound PCA 0.024 0.021 0.025 0.055 0.067 0.061 Assay Receptor 0.023 0.034 0.03 0.035 0.046 0.059 Assay Ki 0.023 0.045 0.047 0.038 0.055 0.08 Precision V Screening 0.02 0.053 0.039 0.037 0.034 0.032 Synthesis Toxicity 0.014 0.006 0.021 0.014 0.025 0.042 Analog Toxicity 0.009 0.072 0.085 0.074 0.052 0.045 Compound Drug interaction 0.008 0.094 0.088 0.088 0.061 0.058 Analog Assay 0.008 0.047 0.042 0.026 0.024 0.013 *nPMI: Normalized Pointwise Mutual Information

S1-Table 4: Trigram calculation using 2-Keyword set for India and World. Table is sorted by India Trigram score. Due to the large table size only common entry in all six data sets are shown here.

Term Combination nPMI* Score Term 1 Term 2 Term 3 India World World World World World 90-95 96-00 01-05 06-10 11-15 Target Compound_mix Target_mix 0.314 0.117 0.144 0.173 0.183 0.195 Target Compound Target_mix 0.305 0.061 0.116 0.283 0.327 0.292 Drug discovery Compound Drug 0.292 0.144 0.149 0.188 0.202 0.185 Receptor Compound_mix Target_mix 0.286 0.288 0.291 0.289 0.272 0.259 IC50 Assay Compound_mix 0.24 0.114 0.108 0.13 0.125 0.121 Drug discovery Compound_mix Target_mix 0.218 0.137 0.171 0.191 0.185 0.181 Receptor Compound Target_mix 0.203 0.077 0.127 0.285 0.302 0.239 Target_mix Compound_mix Receptor 0.2 0.172 0.162 0.139 0.097 0.062 Receptor Synthesis Target_mix 0.177 0.041 0.019 0.045 0.054 0.122 Pharmacophore Compound_mix Target_mix 0.177 0.176 0.153 0.132 0.145 0.144 LBDD Compound_mix Target_mix 0.173 0.389 0.365 0.318 0.276 0.258 LBDD Compound_mix Receptor 0.168 0.344 0.317 0.272 0.226 0.205 Inhibitor Compound_mix Target_mix 0.159 0.118 0.152 0.18 0.204 0.229 Chemical structure Compound Drug 0.147 0.077 0.06 0.094 0.085 0.076 Drug discovery Compound_mix Target 0.132 0.278 0.197 0.177 0.157 0.14 Pharmacophore Compound_mix Receptor 0.112 0.153 0.123 0.087 0.074 0.059 Target_mix Compound_mix Target 0.111 0.247 0.083 0.056 0.059 0.073 IC50 Compound Target_mix 0.104 0.082 0.119 0.187 0.193 0.207 SAR Compound_mix Target_mix 0.103 0.073 0.093 0.065 0.072 0.087 Drug resistance Assay Compound_mix 0.102 0.107 0.1 0.07 0.042 0.009 EC50 Assay Compound_mix 0.101 0.01 0.027 0.061 0.066 0.061 Drug discovery Drug Inhibitor 0.097 0.105 0.07 0.033 0.017 0.007 Chemical structure Compound Target_mix 0.096 0.104 0.167 0.243 0.256 0.227 Drug discovery Compound_mix Drug 0.089 0.054 0.069 0.085 0.088 0.085 Drug resistance Compound_mix Drug 0.088 0.061 0.073 0.081 0.08 0.079 LBDD Compound Target_mix 0.087 0.041 0.079 0.207 0.225 0.19 Molecular modeling Compound_mix Target_mix 0.084 0.058 0.051 0.038 0.038 0.047 SAR Analog Compound_mix 0.083 0.026 0.038 0.026 0.047 0.063 Chemical structure Compound Compound_mix 0.081 0.081 0.086 0.086 0.081 0.079 Selectivity Compound Target_mix 0.077 0.099 0.147 0.236 0.257 0.204 SAR Compound_mix Synthesis 0.076 0.099 0.088 0.079 0.086 0.105 Drug interaction Compound_mix Drug 0.068 0.057 0.068 0.076 0.074 0.07 Drug cocktail Compound_mix Drug 0.065 0.054 0.062 0.066 0.064 0.064 Drug interaction Compound Drug 0.064 0.023 0.011 0.049 0.033 0.01 Analog Compound Target_mix 0.063 0.007 0.066 0.183 0.19 0.135 Drug interaction Drug Inhibitor 0.042 0.062 0.114 0.073 0.057 0.056 Inhibitor Compound_mix Receptor 0.042 0.042 0.061 0.066 0.068 0.064 Pharmacophore Compound Compound_mix 0.031 0.002 0.002 0.013 0.01 0.018 SAR Compound Compound_mix 0.028 0.003 0.015 0.014 0.017 0.023 QSAR Compound Compound_mix 0.022 0.006 0.023 0.023 0.02 0.022 Drug Compound_mix Target_mix 0.021 0.015 0.035 0.067 0.085 0.103 Target Specificity Target_mix 0.012 0.026 0.076 0.114 0.11 0.178 Inhibitor Compound_mix Target 0.01 0.152 0.029 0.026 0.051 0.088 Spectroscopic Compound_mix NMR 0.005 0.008 0.01 0.008 0.004 0.014 *nPMI: Normalized Pointwise Mutual Information

S1-Table 5: 3-Keyword based Bigram analysis

Term 1 Term 2 nPMI 3D-QSAR CoMFA 0.829 3D-QSAR QSAR 0.805 3D-QSAR Train/Test 0.743 3D-QSAR Molecular similarity 0.74 3D-QSAR SAR 0.619 3D-QSAR Pharmacophore 0.607 3D-QSAR Descriptor 0.454 3D-QSAR Docking 0.399 3D-QSAR Molecular modeling 0.381 3D-QSAR Hydrophobic 0.372 3D-QSAR Similarity 0.358 3D-QSAR Template 0.307 3D-QSAR LBDD 0.28 3D-QSAR Scaffold 0.279 3D-QSAR Analog 0.265 3D-QSAR Receptor 0.231 3D-QSAR Kinase 0.229 3D-QSAR Target_mix 0.209 3D-QSAR Affinity 0.191 3D-QSAR Target 0.186 3D-QSAR V Screening 0.181 3D-QSAR Compound_mix 0.178 3D-QSAR Lead 0.129 3D-QSAR Enzyme 0.11 3D-QSAR Drug 0.073 ABC protein Multi drug resistance 0.5 ABC protein Drug 0.166 ABC protein Compound_mix 0.097 ADME Drug like 0.56 ADME Pharmacophore 0.463 ADME Docking 0.45 ADME in silico 0.439 ADME QSAR 0.397 ADME IC50 0.337 ADME V Screening 0.303 ADME LBDD 0.275 ADME Metabolism|Metabolite 0.245 ADME Target 0.241 ADME MD 0.231 ADME Affinity 0.227 ADME Lead 0.219 ADME Target_mix 0.217 ADME Analog 0.211 ADME Receptor 0.191 ADME Drug 0.188 ADME Compound_mix 0.171 ADME Enzyme 0.118 ADMET in silico 0.462 ADMET Docking 0.458 ADMET Target 0.295 ADMET V Screening 0.287 ADMET Affinity 0.272 ADMET LBDD 0.255 ADMET Target_mix 0.244 ADMET Metabolism|Metabolite 0.219 ADMET Drug 0.181 ADMET Lead 0.162 ADMET Compound_mix 0.155 Adverse-effect Placebo 0.158 Adverse-effect Efficacy 0.133 Adverse-effect Drug 0.085 Adverse-effect Systemic 0.041 Adverse-effect Compound_mix 0.037 Adverse-effect Metabolism|Metabolite 0.034 Adverse-effect Receptor 0.029 Adverse-effect Hormone 0.021 Adverse-effect Target_mix 0.007 Affinity Docking 0.321 Affinity LBDD 0.29 Affinity Intercalation 0.267 Affinity Molecular modeling 0.255 Affinity in silico 0.249 Affinity Receptor 0.244 Affinity Hydrophobic 0.239 Affinity QSAR 0.225 Affinity Cooperativity 0.22 Affinity Target_mix 0.214 Affinity Homolog 0.211 Affinity PDB 0.206 Affinity Ki 0.204 Affinity Drug like 0.199 Affinity Pharmacophore 0.196 Affinity CoMFA 0.196 Affinity Site-directed mutagenesis 0.192 Affinity Cheminformatics 0.192 Affinity Descriptor 0.177 Affinity SAR 0.176 Affinity MD 0.17 Affinity Train/Test 0.165 Affinity Alpha-helix 0.159 Affinity Analog 0.157 Affinity Proteinase 0.154 Affinity IC50 0.154 Affinity G Protein 0.15 Affinity Target 0.14 Affinity Template 0.137 Affinity Antagonist 0.136 Affinity Protease 0.134 Affinity Wild-type 0.132 Affinity Nucleic acid 0.132 Affinity Potency 0.131 Affinity Beta-barrel 0.129 Affinity Agonist 0.128 Affinity Enzyme 0.126 Affinity Combinatorial library 0.121 Affinity Clone 0.114 Affinity HTS 0.11 Affinity Kinase 0.094 Affinity Similarity 0.089 Affinity Assay 0.089 Affinity Scaffold 0.084 Affinity Compound_mix 0.083 Affinity Fragment 0.082 Affinity Bioinformatics 0.066 Affinity Nucleoside 0.061 Affinity Hydrophilic 0.059 Affinity V Screening 0.044 Affinity Lead 0.043 Affinity Hormone 0.036 Affinity Diversity 0.021 Affinity Cluster 0.018 Affinity Genome 0.012 Affinity Drug 0.004 Agonist Antagonist 0.592 Agonist Partial agonist 0.568 Agonist Receptor 0.482 Agonist G Protein 0.425 Agonist Nuclear hormone receptor 0.383 Agonist Target_mix 0.371 Agonist Pharmacophore 0.224 Agonist Hormone 0.219 Agonist ED50 0.218 Agonist LBDD 0.181 Agonist SAR 0.158 Agonist Placebo 0.151 Agonist Analog 0.145 Agonist Potency 0.144 Agonist QSAR 0.117 Agonist Compound_mix 0.101 Agonist Drug 0.1 Agonist Target 0.098 Agonist Kinase 0.084 Agonist Docking 0.073 Agonist Efficacy 0.058 Agonist Metabolism|Metabolite 0.046 Agonist MD 0.018 Alpha-helix Beta-barrel 0.715 Alpha-helix Hydrophobic 0.289 Alpha-helix MD 0.223 Alpha-helix Enzyme 0.066 Alpha-helix Lead 0.048 Alpha-helix Compound_mix 0.005 Analog SAR 0.355 Analog QSAR 0.318 Analog CoMFA 0.279 Analog Train/Test 0.265 Analog Descriptor 0.26 Analog Pharmacophore 0.251 Analog Molecular similarity 0.246 Analog Lipinski 0.242 Analog Double-blind study 0.231 Analog Potency 0.215 Analog Docking 0.215 Analog Medicinal chemistry 0.21 Analog Lipophilicity 0.21 Analog IC50 0.19 Analog Placebo 0.187 Analog Molecular modeling 0.183 Analog Drug like 0.173 Analog Scaffold 0.157 Analog Prodrug 0.148 Analog PDB 0.139 Analog Combinatorial library 0.138 Analog LBDD 0.132 Analog Hydrophobic 0.13 Analog Compound_mix 0.13 Analog Efficacy 0.126 Analog Ki 0.115 Analog Nucleic acid 0.114 Analog Nucleoside 0.104 Analog in silico 0.104 Analog Target_mix 0.103 Analog Receptor 0.101 Analog Antagonist 0.096 Analog Target 0.092 Analog Template 0.088 Analog Hormone 0.082 Analog Homolog 0.082 Analog Drug 0.067 Analog Lead 0.061 Analog Pharmacokinetics 0.052 Analog MD 0.042 Analog Kinase 0.036 Analog Similarity 0.025 Analog Protease 0.02 Analog V Screening 0.018 Analog Assay 0.008 Analog Enzyme 0.001 Antagonist Receptor 0.511 Antagonist Target_mix 0.396 Antagonist G Protein 0.343 Antagonist ED50 0.215 Antagonist Hormone 0.173 Antagonist SAR 0.15 Antagonist LBDD 0.13 Antagonist QSAR 0.125 Antagonist Potency 0.121 Antagonist Kinase 0.099 Antagonist Compound_mix 0.095 Antagonist Placebo 0.089 Antagonist Drug 0.089 Antagonist Docking 0.073 Antagonist Target 0.055 Antagonist Efficacy 0.022 Antagonist Metabolism|Metabolite 0.017 Antagonist Polymorphism 0.014 Assay IC50 0.267 Assay Hapten 0.208 Assay Enzyme 0.193 Assay Mutagen 0.19 Assay HTS 0.179 Assay EC50 0.162 Assay Potency 0.136 Assay V Screening 0.116 Assay Biomarker 0.102 Assay Nucleic acid 0.098 Assay Chemical database 0.091 Assay Intercalation 0.085 Assay Therapeutic index 0.081 Assay Scaffold 0.08 Assay Pharmacokinetics 0.071 Assay Proteinase 0.066 Assay Chemokine 0.065 Assay siRNA 0.062 Assay Multi drug resistance 0.059 Assay P-glycoprotein 0.058 Assay Docking 0.055 Assay Protease 0.052 Assay ED50 0.05 Assay Targeted drug delivery 0.047 Assay Compound_mix 0.047 Assay Target 0.046 Assay in silico 0.046 Assay Carcinogen 0.046 Assay Clone 0.045 Assay SAR 0.042 Assay Pharmacophore 0.042 Assay Target_mix 0.04 Assay Fragment 0.037 Assay Oncogene 0.036 Assay Molecular target 0.036 Assay Kinase 0.035 Assay Combinatorial library 0.035 Assay Wild-type 0.034 Assay Nucleoside 0.029 Assay Cytochrome 0.025 Assay Receptor 0.023 Assay Drug 0.021 Assay Genome 0.018 Assay Ki 0.016 Assay Hydrophilic 0.016 Assay Template 0.014 Assay Molecular modeling 0.013 Assay Beta-barrel 0.012 Assay RNAi 0.011 Assay Efficacy 0.007 Assay Microarray 0.004 Assay Polymorphism 0.003 Assay Hormone 0.002 Beta-barrel Hydrophobic 0.307 Beta-barrel Protease 0.221 Beta-barrel Homolog 0.213 Beta-barrel MD 0.211 Beta-barrel Similarity 0.186 Beta-barrel Fragment 0.101 Beta-barrel Docking 0.093 Beta-barrel Cluster 0.093 Beta-barrel LBDD 0.08 Beta-barrel Target 0.052 Beta-barrel Enzyme 0.045 Beta-barrel Target_mix 0.018 Beta-barrel Lead 0.014 Beta-barrel Genome 0.013 Bioinformatics in silico 0.344 Bioinformatics Genome 0.331 Bioinformatics microRNA 0.322 Bioinformatics PDB 0.282 Bioinformatics Microarray 0.279 Bioinformatics Homolog 0.253 Bioinformatics Docking 0.205 Bioinformatics Target 0.195 Bioinformatics Nucleoside 0.187 Bioinformatics Similarity 0.186 Bioinformatics Target_mix 0.147 Bioinformatics Kinase 0.109 Bioinformatics Diversity 0.099 Bioinformatics Cluster 0.08 Bioinformatics MD 0.074 Bioinformatics LBDD 0.064 Bioinformatics Receptor 0.061 Bioinformatics Hydrophobic 0.061 Bioinformatics V Screening 0.052 Bioinformatics Metabolism|Metabolite 0.051 Bioinformatics Enzyme 0.035 Bioinformatics Lead 0.027 Bioinformatics Drug 0.018 Biological agent Compound_mix 0.069 Biomarker microRNA 0.254 Biomarker Carcinogen 0.244 Biomarker Microarray 0.227 Biomarker Epigenetic 0.227 Biomarker Oncogene 0.224 Biomarker Xenobiotic 0.223 Biomarker Chemokine 0.175 Biomarker Target 0.108 Biomarker Enzyme 0.092 Biomarker Target_mix 0.085 Biomarker Metabolism|Metabolite 0.084 Biomarker Genome 0.077 Biomarker Kinase 0.072 Biomarker V Screening 0.062 Biomarker Polymorphism 0.045 Biomarker Lead 0.044 Biomarker in silico 0.04 Biomarker Receptor 0.03 Biomarker Systemic 0.023 Biomarker Hormone 0.016 Biomarker Nucleoside 0.014 Biotransformation Cytochrome 0.437 Biotransformation Carcinogen 0.338 Biotransformation Metabolism|Metabolite 0.294 Biotransformation Enzyme 0.2 Biotransformation Compound_mix 0.073 Biotransformation Drug 0.066 Carcinogen Mutagen 0.46 Carcinogen Xenobiotic 0.422 Carcinogen Cytochrome 0.343 Carcinogen Enzyme 0.193 Carcinogen Metabolism|Metabolite 0.161 Carcinogen Efficacy 0.069 Carcinogen Compound_mix 0.038 Carcinogen Target 0.006 Catabolism Metabolism|Metabolite 0.294 Catabolism Enzyme 0.196 Catabolism Receptor 0.052 Catabolism Lead 0.035 Catabolism Target_mix 0.032 Catabolism Compound_mix 0.028 Chemical database Pharmacophore 0.485 Chemical database QSAR 0.388 Chemical database V Screening 0.367 Chemical database Docking 0.359 Chemical database Scaffold 0.343 Chemical database in silico 0.322 Chemical database Target 0.279 Chemical database Lead 0.236 Chemical database LBDD 0.231 Chemical database Target_mix 0.227 Chemical database Drug 0.191 Chemical database Compound_mix 0.17 Chemical database Receptor 0.125 Chemical database Enzyme 0.108 Chemical diversity Diversity 0.617 Chemical diversity Similarity 0.256 Chemical diversity Cluster 0.223 Chemical diversity LBDD 0.138 Chemical diversity V Screening 0.131 Chemical diversity Genome 0.129 Chemical diversity Compound_mix 0.079 Chemical diversity Target 0.069 Chemical diversity Target_mix 0.036 Chemical diversity Drug 0.03 Cheminformatics Docking 0.319 Cheminformatics in silico 0.301 Cheminformatics MD 0.258 Cheminformatics Target 0.235 Cheminformatics V Screening 0.197 Cheminformatics Target_mix 0.197 Cheminformatics LBDD 0.173 Cheminformatics Genome 0.158 Cheminformatics Receptor 0.135 Cheminformatics Lead 0.119 Cheminformatics Drug 0.114 Cheminformatics Compound_mix 0.085 Cheminformatics Enzyme 0.052 Chemokine Receptor 0.336 Chemokine Target_mix 0.263 Chemokine LBDD 0.214 Chemokine Kinase 0.165 Chemokine Polymorphism 0.153 Chemokine Target 0.143 Chemokine Nucleoside 0.1 Chemokine Systemic 0.056 Chemokine Lead 0.04 Chemokine Compound_mix 0.022 CLOGP Compound_mix 0.133 Clone Genome 0.252 Clone Diversity 0.234 Clone Fragment 0.229 Clone Similarity 0.22 Clone Nucleoside 0.204 Clone Homolog 0.187 Clone V Screening 0.119 Clone Cluster 0.113 Clone Enzyme 0.076 Clone Target 0.006 Cluster Diversity 0.308 Cluster Similarity 0.29 Cluster Polymorphism 0.181 Cluster Genome 0.177 Cluster Microarray 0.167 Cluster Fingerprint 0.165 Cluster Fragment 0.156 Cluster Nucleoside 0.12 Cluster microRNA 0.112 Cluster Descriptor 0.099 Cluster in silico 0.085 Cluster Hydrophobic 0.073 Cluster MD 0.069 Cluster LBDD 0.069 Cluster Codon 0.067 Cluster Stem cell 0.058 Cluster Homolog 0.044 Cluster Elimination 0.044 Cluster Template 0.037 Cluster Hydrophilic 0.011 Codon Nucleoside 0.348 Codon Polymorphism 0.337 Codon Genome 0.312 Codon Wild-type 0.202 Codon Fragment 0.199 Codon in silico 0.147 Codon Diversity 0.143 Codon V Screening 0.074 Codon Hydrophobic 0.07 Coenzyme Metabolism|Metabolite 0.212 Coenzyme Enzyme 0.212 Coenzyme Kinase 0.14 Coenzyme Target 0.087 Coenzyme Target_mix 0.058 Coenzyme Efficacy 0.058 Coenzyme Compound_mix 0.054 Coenzyme Drug 0.041 Combinatorial library Descriptor 0.35 Combinatorial library Pharmacophore 0.317 Combinatorial library QSAR 0.305 Combinatorial library in silico 0.229 Combinatorial library Scaffold 0.219 Combinatorial library Target 0.197 Combinatorial library Docking 0.191 Combinatorial library Target_mix 0.171 Combinatorial library V Screening 0.17 Combinatorial library Kinase 0.162 Combinatorial library Diversity 0.132 Combinatorial library Receptor 0.121 Combinatorial library Lead 0.118 Combinatorial library LBDD 0.113 Combinatorial library Genome 0.108 Combinatorial library Drug 0.09 Combinatorial library Compound_mix 0.089 Combinatorial library Efficacy 0.043 Combinatorial library Enzyme 0.028 CoMFA Molecular similarity 0.865 CoMFA Train/Test 0.728 CoMFA QSAR 0.725 CoMFA SAR 0.56 CoMFA Similarity 0.464 CoMFA Pharmacophore 0.418 CoMFA Descriptor 0.375 CoMFA Docking 0.369 CoMFA Hydrophobic 0.354 CoMFA Template 0.333 CoMFA LBDD 0.269 CoMFA Target_mix 0.204 CoMFA Target 0.198 CoMFA Receptor 0.195 CoMFA Kinase 0.185 CoMFA Compound_mix 0.166 CoMFA Enzyme 0.111 CoMFA Drug 0.05 Compound_mix Drug 0.647 Compound_mix LBDD 0.356 Compound_mix Drug delivery 0.291 Compound_mix QSAR 0.213 Compound_mix SAR 0.205 Compound_mix Pharmacophore 0.202 Compound_mix Targeted drug delivery 0.186 Compound_mix Drug cocktail 0.186 Compound_mix IC50 0.185 Compound_mix Drug like 0.182 Compound_mix Drug targeting 0.175 Compound_mix Docking 0.172 Compound_mix Solubility 0.17 Compound_mix New Chemical Entity 0.169 Compound_mix Descriptor 0.166 Compound_mix SBDD 0.164 Compound_mix Pharmacokinetics 0.164 Compound_mix Multi drug resistance 0.163 Compound_mix Lipinski 0.162 Compound_mix Prodrug 0.16 Compound_mix Train/Test 0.156 Compound_mix P-glycoprotein 0.156 Compound_mix Drug disposition 0.155 Compound_mix Lead optimization 0.153 Compound_mix Molecular similarity 0.152 Compound_mix Medicinal chemistry 0.152 Compound_mix Efflux pump 0.152 Compound_mix Lipophilicity 0.151 Compound_mix Rule of five 0.149 Compound_mix Target 0.147 Compound_mix Drug safety|Drug-safety 0.143 Compound_mix Potency 0.142 Compound_mix Molecular modeling 0.14 Compound_mix Target_mix 0.138 Compound_mix Site-specific delivery 0.137 Compound_mix Druggability 0.136 Compound_mix pharmacogenetic 0.131 Compound_mix Molecular target 0.127 Compound_mix Therapeutic index 0.121 Compound_mix Log P 0.119 Compound_mix Intercalation 0.117 Compound_mix Peptidomimetic 0.112 Compound_mix in silico 0.11 Compound_mix Volume of distribution 0.102 Compound_mix Kinase 0.102 Compound_mix Hydrophilic 0.102 Compound_mix Receptor 0.101 Compound_mix Peptidase 0.1 Compound_mix PDB 0.1 Compound_mix Nuclear hormone receptor 0.099 Compound_mix Protease 0.098 Compound_mix EC50 0.097 Compound_mix Partial agonist 0.095 Compound_mix Hydrophobic 0.095 Compound_mix Scaffold 0.092 Compound_mix Cytochrome 0.092 Compound_mix G Protein 0.089 Compound_mix HTS 0.087 Compound_mix Off target 0.086 Compound_mix Multiple target 0.086 Compound_mix Disposition 0.082 Compound_mix Ki 0.078 Compound_mix Proteinase 0.077 Compound_mix Green chemistry 0.071 Compound_mix Xenobiotic 0.066 Compound_mix De novo design 0.066 Compound_mix Metabolism|Metabolite 0.064 Compound_mix Homolog 0.064 Compound_mix Efficacy 0.064 Compound_mix Congener 0.062 Compound_mix Pipeline 0.057 Compound_mix Elimination 0.052 Compound_mix ED50 0.044 Compound_mix Tautomer|Tautomerism 0.039 Compound_mix V Screening 0.037 Compound_mix Mutagen 0.037 Compound_mix Lead 0.035 Compound_mix Enzyme 0.035 Compound_mix Fingerprint 0.032 Compound_mix Template 0.03 Compound_mix Placebo 0.028 Compound_mix siRNA 0.027 Compound_mix Proof of concept 0.023 Compound_mix Site-directed mutagenesis 0.013 Compound_mix Second messenger 0.013 Compound_mix Systems biology 0.01 Compound_mix Double-blind study 0.009 Compound_mix Hapten 0.004 Compound_mix Cooperativity 0.004 Compound_mix MD 0.002 Cooperativity Enzyme 0.065 Cooperativity Target_mix 0.057 Cytochrome Xenobiotic 0.504 Cytochrome Metabolism|Metabolite 0.325 Cytochrome Enzyme 0.283 Cytochrome Polymorphism 0.261 Cytochrome Pharmacokinetics 0.236 Cytochrome Drug 0.122 Cytochrome Fragment 0.112 Cytochrome Docking 0.097 Cytochrome Hormone 0.071 Cytochrome Nucleoside 0.061 Cytochrome Lead 0.041 Cytochrome Target_mix 0.039 Cytochrome Receptor 0.039 Cytochrome Target 0.036 Cytochrome LBDD 0.033 Cytochrome Genome 0.027 Cytochrome V Screening 0.024 Descriptor QSAR 0.737 Descriptor Train/Test 0.573 Descriptor SAR 0.563 Descriptor Lipophilicity 0.427 Descriptor Pharmacophore 0.35 Descriptor Neural network 0.308 Descriptor Molecular modeling 0.238 Descriptor Docking 0.232 Descriptor Hydrophobic 0.224 Descriptor in silico 0.204 Descriptor Potency 0.195 Descriptor Similarity 0.193 Descriptor LBDD 0.172 Descriptor Scaffold 0.158 Descriptor Fragment 0.14 Descriptor Receptor 0.112 Descriptor Target_mix 0.109 Descriptor V Screening 0.108 Descriptor Kinase 0.105 Descriptor Target 0.104 Descriptor MD 0.094 Descriptor Diversity 0.085 Descriptor Drug 0.051 Descriptor Lead 0.048 Disposition Drug disposition 0.643 Disposition Volume of distribution 0.551 Disposition Pharmacokinetics 0.422 Disposition Elimination 0.357 Disposition Metabolism|Metabolite 0.204 Disposition Drug 0.128 Disposition Systemic 0.108 Disposition Enzyme 0.009 Diversity Similarity 0.303 Diversity Polymorphism 0.298 Diversity Genome 0.281 Diversity Fingerprint 0.229 Diversity Nucleoside 0.226 Diversity Fragment 0.176 Diversity Scaffold 0.128 Diversity in silico 0.128 Diversity Protease 0.058 Diversity V Screening 0.046 Diversity QSAR 0.045 Diversity Homolog 0.036 Diversity Metabolism|Metabolite 0.002 Docking in silico 0.506 Docking Pharmacophore 0.468 Docking Molecular modeling 0.451 Docking Lipinski 0.446 Docking Drug like 0.415 Docking PDB 0.414 Docking Rule of five 0.413 Docking Homolog 0.411 Docking SBDD 0.375 Docking MD 0.363 Docking QSAR 0.359 Docking LBDD 0.337 Docking Train/Test 0.323 Docking Molecular similarity 0.323 Docking SAR 0.293 Docking IC50 0.291 Docking Target 0.289 Docking Hydrophobic 0.265 Docking Ki 0.259 Docking Target_mix 0.253 Docking Molecular target 0.242 Docking V Screening 0.241 Docking Template 0.24 Docking Scaffold 0.221 Docking Site-directed mutagenesis 0.216 Docking Kinase 0.193 Docking HTS 0.188 Docking Receptor 0.181 Docking G Protein 0.18 Docking Potency 0.168 Docking Intercalation 0.165 Docking Similarity 0.152 Docking Drug 0.145 Docking Lead 0.129 Docking Enzyme 0.118 Docking Protease 0.114 Docking Fingerprint 0.114 Docking Multi drug resistance 0.099 Docking Wild-type 0.087 Docking Nucleoside 0.031 Docking Metabolism|Metabolite 0.024 Docking Pharmacokinetics 0.011 Double-blind study Placebo 0.421 Double-blind study Efficacy 0.268 Double-blind study Drug 0.088 Drug Targeted drug delivery 0.288 Drug Drug like 0.282 Drug Drug targeting 0.27 Drug Multi drug resistance 0.268 Drug Pharmacokinetics 0.258 Drug Solubility 0.252 Drug SBDD 0.238 Drug P-glycoprotein 0.233 Drug Drug safety|Drug-safety 0.222 Drug Prodrug 0.22 Drug Site-specific delivery 0.218 Drug Lipinski 0.215 Drug pharmacogenetic 0.214 Drug Rule of five 0.21 Drug Efflux pump 0.207 Drug Druggability 0.204 Drug Target 0.198 Drug New Chemical Entity 0.189 Drug Therapeutic index 0.185 Drug Lead optimization 0.177 Drug Medicinal chemistry 0.176 Drug Volume of distribution 0.17 Drug Pharmacophore 0.166 Drug Efficacy 0.161 Drug Hydrophilic 0.158 Drug Molecular target 0.154 Drug Lipophilicity 0.139 Drug Target_mix 0.137 Drug Off target 0.137 Drug in silico 0.132 Drug IC50 0.126 Drug Log P 0.12 Drug Placebo 0.119 Drug Multiple target 0.115 Drug Molecular modeling 0.112 Drug Potency 0.111 Drug HTS 0.11 Drug Pipeline 0.108 Drug Elimination 0.097 Drug SAR 0.093 Drug EC50 0.087 Drug QSAR 0.086 Drug PDB 0.079 Drug Scaffold 0.074 Drug Hydrophobic 0.074 Drug Nuclear hormone receptor 0.065 Drug Intercalation 0.064 Drug Peptidase 0.062 Drug Metabolism|Metabolite 0.061 Drug Homolog 0.06 Drug G Protein 0.059 Drug Systems biology 0.058 Drug ED50 0.058 Drug Systemic 0.053 Drug V Screening 0.049 Drug Molecular similarity 0.042 Drug Receptor 0.041 Drug Train/Test 0.037 Drug Lead 0.028 Drug LBDD 0.028 Drug Xenobiotic 0.025 Drug Protease 0.024 Drug Fingerprint 0.019 Drug Ki 0.014 Drug Kinase 0.007 Drug cocktail Drug 0.289 Drug cocktail Drug delivery 0.276 Drug cocktail Efficacy 0.182 Drug cocktail Receptor 0.102 Drug cocktail Target 0.092 Drug cocktail Target_mix 0.084 Drug cocktail Lead 0.03 Drug delivery Targeted drug delivery 0.64 Drug delivery Drug 0.45 Drug delivery Drug targeting 0.436 Drug delivery Site-specific delivery 0.431 Drug delivery Solubility 0.375 Drug delivery Prodrug 0.353 Drug delivery Hydrophilic 0.331 Drug delivery Therapeutic index 0.293 Drug delivery Pharmacokinetics 0.249 Drug delivery Hydrophobic 0.193 Drug delivery Systemic 0.176 Drug delivery Scaffold 0.141 Drug delivery Efficacy 0.135 Drug delivery Target 0.105 Drug delivery Elimination 0.103 Drug delivery Target_mix 0.061 Drug delivery IC50 0.031 Drug delivery Placebo 0.025 Drug delivery LBDD 0.021 Drug delivery Receptor 0.014 Drug delivery Metabolism|Metabolite 0.009 Drug disposition Drug 0.241 Drug like Lipinski 0.678 Drug like Rule of five 0.656 Drug like Pharmacophore 0.446 Drug like in silico 0.372 Drug like QSAR 0.34 Drug like Scaffold 0.32 Drug like V Screening 0.28 Drug like Target 0.241 Drug like LBDD 0.237 Drug like MD 0.217 Drug like Hydrophobic 0.209 Drug like Target_mix 0.2 Drug like Lead 0.18 Drug like Receptor 0.127 Drug like Enzyme 0.064 Drug like Efficacy 0.04 Drug targeting Target 0.172 Drug targeting LBDD 0.169 Drug targeting Target_mix 0.162 Drug targeting Receptor 0.138 Drug targeting Efficacy 0.122 Druggability Target 0.294 Druggability Target_mix 0.246 EC50 Potency 0.256 EC50 Efficacy 0.078 EC50 Receptor 0.073 EC50 Target_mix 0.066 EC50 Target 0.043 ED50 Efficacy 0.11 ED50 Receptor 0.082 ED50 Enzyme 0.036 ED50 Target_mix 0.034 Efficacy Placebo 0.331 Efficacy Therapeutic index 0.178 Efficacy Pharmacokinetics 0.151 Efficacy Prodrug 0.115 Efficacy pharmacogenetic 0.107 Efficacy Targeted drug delivery 0.105 Efficacy Potency 0.089 Efficacy Peptidase 0.088 Efficacy Lipophilicity 0.083 Efficacy siRNA 0.058 Efficacy Xenobiotic 0.043 Efficacy IC50 0.043 Efficacy Solubility 0.039 Efficacy Elimination 0.037 Efficacy Molecular target 0.036 Efficacy Systemic 0.035 Efficacy Multi drug resistance 0.025 Efficacy Target 0.019 Efficacy Intercalation 0.004 Efflux pump P-glycoprotein 0.543 Efflux pump Multi drug resistance 0.543 Efflux pump Target 0.136 Efflux pump Target_mix 0.09 Elimination Volume of distribution 0.553 Elimination Pharmacokinetics 0.422 Elimination Metabolism|Metabolite 0.092 Elimination Systemic 0.06 Elimination Lead 0.026 Elimination Fragment 0.025 Elimination Target 0.021 Enzyme Xenobiotic 0.259 Enzyme Protease 0.244 Enzyme Metabolism|Metabolite 0.217 Enzyme Peptidase 0.177 Enzyme Ki 0.153 Enzyme Site-directed mutagenesis 0.149 Enzyme SBDD 0.147 Enzyme Homolog 0.132 Enzyme IC50 0.118 Enzyme Proteinase 0.116 Enzyme Lead optimization 0.116 Enzyme Kinase 0.113 Enzyme Molecular modeling 0.107 Enzyme in silico 0.099 Enzyme PDB 0.098 Enzyme Pharmacophore 0.094 Enzyme Wild-type 0.087 Enzyme Polymorphism 0.085 Enzyme Prodrug 0.082 Enzyme pharmacogenetic 0.08 Enzyme Target 0.072 Enzyme SAR 0.07 Enzyme HTS 0.07 Enzyme QSAR 0.069 Enzyme Nucleic acid 0.059 Enzyme Potency 0.058 Enzyme Template 0.054 Enzyme Hydrophobic 0.048 Enzyme Nucleoside 0.046 Enzyme Molecular target 0.042 Enzyme Train/Test 0.041 Enzyme Medicinal chemistry 0.041 Enzyme Fragment 0.041 Enzyme Target_mix 0.04 Enzyme Hormone 0.031 Enzyme Similarity 0.029 Enzyme Lead 0.018 Enzyme Epigenetic 0.012 Enzyme V Screening 0.007 Enzyme P-glycoprotein 0.006 Enzyme RNAi 0.005 Enzyme Genome 0.005 Epigenetic microRNA 0.4 Epigenetic Oncogene 0.332 Epigenetic Genome 0.284 Epigenetic Stem cell 0.217 Epigenetic Target 0.144 Epigenetic Polymorphism 0.128 Epigenetic Target_mix 0.117 Epigenetic Kinase 0.113 Epigenetic Lead 0.1 Epigenetic Metabolism|Metabolite 0.094 Epigenetic Nucleoside 0.08 Epigenetic Receptor 0.057 Epigenetic V Screening 0.035 Fingerprint Fragment 0.233 Fingerprint Similarity 0.212 Fingerprint Polymorphism 0.206 Fingerprint Genome 0.143 Fingerprint V Screening 0.137 Fingerprint Target 0.042 Fingerprint Receptor 0.018 Fingerprint Target_mix 0.012 Fragment Polymorphism 0.535 Fragment Nucleoside 0.281 Fragment Genome 0.217 Fragment Similarity 0.165 Fragment QSAR 0.135 Fragment Wild-type 0.124 Fragment PDB 0.1 Fragment Template 0.097 Fragment Pharmacophore 0.084 Fragment in silico 0.084 Fragment Protease 0.082 Fragment Homolog 0.064 Fragment Nucleic acid 0.059 Fragment SAR 0.057 Fragment Receptor 0.055 Fragment LBDD 0.051 Fragment Target_mix 0.036 Fragment V Screening 0.013 Fragment Hydrophobic 0.013 Fragment MD 0.01 Fragment Target 0.004 G Protein Receptor 0.434 G Protein Target_mix 0.339 G Protein LBDD 0.3 G Protein Homolog 0.243 G Protein Kinase 0.216 G Protein Target 0.209 G Protein MD 0.154 G Protein Hormone 0.128 G Protein V Screening 0.082 G Protein Metabolism|Metabolite 0.056 G Protein Lead 0.055 Genome Nucleoside 0.363 Genome Microarray 0.335 Genome Systems biology 0.307 Genome microRNA 0.285 Genome Phosphotransferase 0.274 Genome in silico 0.268 Genome Similarity 0.262 Genome Polymorphism 0.261 Genome Pipeline 0.261 Genome pharmacogenetic 0.247 Genome HTS 0.228 Genome Homolog 0.204 Genome RNAi 0.185 Genome Oncogene 0.173 Genome Target 0.166 Genome siRNA 0.165 Genome Nucleic acid 0.148 Genome Wild-type 0.131 Genome Template 0.112 Genome Target_mix 0.112 Genome Molecular target 0.099 Genome Metabolism|Metabolite 0.088 Genome PDB 0.08 Genome G Protein 0.08 Genome Kinase 0.073 Genome Xenobiotic 0.069 Genome V Screening 0.036 Genome Protease 0.029 Genome Scaffold 0.019 Genome Molecular modeling 0.014 Genome Stem cell 0.013 Genome Receptor 0.005 Homolog Template 0.406 Homolog PDB 0.393 Homolog Molecular modeling 0.372 Homolog in silico 0.362 Homolog Site-directed mutagenesis 0.314 Homolog MD 0.288 Homolog Oncogene 0.26 Homolog Similarity 0.245 Homolog Target 0.243 Homolog Pharmacophore 0.223 Homolog Target_mix 0.208 Homolog LBDD 0.199 Homolog Kinase 0.198 Homolog Wild-type 0.178 Homolog Nucleoside 0.172 Homolog SAR 0.166 Homolog Hydrophobic 0.153 Homolog Protease 0.152 Homolog QSAR 0.147 Homolog Receptor 0.129 Homolog Scaffold 0.11 Homolog V Screening 0.094 Homolog Lead 0.083 Homolog Metabolism|Metabolite 0.04 Hormone Nuclear hormone receptor 0.319 Hormone Receptor 0.268 Hormone Peptidase 0.192 Hormone Target_mix 0.183 Hormone Metabolism|Metabolite 0.115 Hormone Microarray 0.092 Hormone Potency 0.04 Hormone Kinase 0.038 Hormone Target 0.028 HTS V Screening 0.375 HTS Target 0.208 HTS in silico 0.183 HTS Target_mix 0.162 HTS Lead 0.123 HTS LBDD 0.117 HTS Kinase 0.112 HTS Nucleoside 0.111 HTS Metabolism|Metabolite 0.106 HTS Receptor 0.084 Hydrophilic Hydrophobic 0.524 Hydrophilic Solubility 0.286 Hydrophilic Scaffold 0.202 Hydrophilic MD 0.128 Hydrophilic Similarity 0.092 Hydrophilic LBDD 0.021 Hydrophobic QSAR 0.38 Hydrophobic Pharmacophore 0.362 Hydrophobic Train/Test 0.35 Hydrophobic Molecular similarity 0.344 Hydrophobic SAR 0.307 Hydrophobic Molecular modeling 0.261 Hydrophobic MD 0.25 Hydrophobic PDB 0.213 Hydrophobic Solubility 0.209 Hydrophobic Intercalation 0.203 Hydrophobic Site-directed mutagenesis 0.2 Hydrophobic LBDD 0.187 Hydrophobic in silico 0.153 Hydrophobic Scaffold 0.152 Hydrophobic Potency 0.141 Hydrophobic Similarity 0.128 Hydrophobic Protease 0.122 Hydrophobic Template 0.11 Hydrophobic Wild-type 0.083 Hydrophobic Target 0.062 Hydrophobic Target_mix 0.052 Hydrophobic Nucleic acid 0.046 Hydrophobic Receptor 0.045 Hydrophobic IC50 0.045 Hydrophobic Kinase 0.04 Hydrophobic Lead 0.035 Hydrophobic Nucleoside 0.012 IC50 Ki 0.467 IC50 Potency 0.286 IC50 SAR 0.264 IC50 Scaffold 0.22 IC50 Molecular modeling 0.21 IC50 in silico 0.205 IC50 Pharmacophore 0.194 IC50 QSAR 0.161 IC50 V Screening 0.149 IC50 Kinase 0.132 IC50 LBDD 0.127 IC50 Target 0.126 IC50 Lead 0.106 IC50 Target_mix 0.089 IC50 Protease 0.082 IC50 Metabolism|Metabolite 0.05 IC50 MD 0.038 IC50 Receptor 0.033 in silico PDB 0.366 in silico Molecular modeling 0.347 in silico Pharmacophore 0.345 in silico Lipinski 0.342 in silico Target 0.284 in silico MD 0.272 in silico QSAR 0.269 in silico microRNA 0.269 in silico Template 0.242 in silico Target_mix 0.239 in silico LBDD 0.216 in silico V Screening 0.215 in silico SAR 0.214 in silico Similarity 0.193 in silico Nucleoside 0.187 in silico Ki 0.185 in silico Microarray 0.174 in silico Kinase 0.172 in silico Multi drug resistance 0.167 in silico Scaffold 0.156 in silico Receptor 0.144 in silico Lead 0.125 in silico Protease 0.119 in silico Wild-type 0.118 in silico Polymorphism 0.112 in silico Potency 0.111 in silico Metabolism|Metabolite 0.101 Intercalation LBDD 0.3 Ki Protease 0.215 Ki Potency 0.191 Ki Receptor 0.133 Ki Target_mix 0.124 Ki Target 0.102 Ki Kinase 0.09 Ki LBDD 0.087 Ki Metabolism|Metabolite 0.033 Kinase Second messenger 0.29 Kinase Receptor 0.287 Kinase Target_mix 0.286 Kinase Oncogene 0.258 Kinase siRNA 0.246 Kinase Target 0.245 Kinase Pharmacophore 0.209 Kinase Molecular target 0.206 Kinase QSAR 0.18 Kinase Wild-type 0.169 Kinase Microarray 0.169 Kinase Train/Test 0.16 Kinase PDB 0.156 Kinase RNAi 0.151 Kinase LBDD 0.133 Kinase SAR 0.129 Kinase Molecular modeling 0.11 Kinase microRNA 0.101 Kinase Metabolism|Metabolite 0.098 Kinase Lead 0.095 Kinase Nucleoside 0.093 Kinase Stem cell 0.083 Kinase Potency 0.07 Kinase MD 0.068 Kinase Scaffold 0.057 Kinase Similarity 0.046 Kinase Protease 0.025 Kinase V Screening 0.009 Kinase Template 0.007 LBDD Pharmacophore 0.334 LBDD Receptor 0.325 LBDD Nuclear hormone receptor 0.322 LBDD SBDD 0.289 LBDD Lipinski 0.283 LBDD PDB 0.275 LBDD Target_mix 0.268 LBDD Molecular modeling 0.262 LBDD Molecular similarity 0.248 LBDD QSAR 0.245 LBDD Train/Test 0.228 LBDD MD 0.198 LBDD Pattern recognition 0.189 LBDD Target 0.183 LBDD SAR 0.17 LBDD Template 0.157 LBDD Molecular target 0.157 LBDD Targeted drug delivery 0.134 LBDD Scaffold 0.11 LBDD Potency 0.105 LBDD V Screening 0.081 LBDD Nucleic acid 0.072 LBDD Oncogene 0.069 LBDD Similarity 0.068 LBDD Lead 0.06 LBDD Protease 0.047 LBDD Nucleoside 0.021 LBDD Multi drug resistance 0.014 LBDD Wild-type 0.009 Lead Lead optimization 0.347 Lead Rule of five 0.211 Lead Pharmacophore 0.204 Lead Lipinski 0.186 Lead SBDD 0.147 Lead SAR 0.14 Lead Medicinal chemistry 0.134 Lead New Chemical Entity 0.129 Lead Molecular target 0.121 Lead Target 0.107 Lead QSAR 0.098 Lead Therapeutic index 0.082 Lead Scaffold 0.082 Lead Target_mix 0.08 Lead Oncogene 0.073 Lead Molecular modeling 0.069 Lead Train/Test 0.066 Lead Potency 0.064 Lead MD 0.064 Lead siRNA 0.06 Lead microRNA 0.055 Lead V Screening 0.048 Lead PDB 0.048 Lead Metabolism|Metabolite 0.048 Lead Template 0.045 Lead Wild-type 0.042 Lead Receptor 0.04 Lead Xenobiotic 0.036 Lead RNAi 0.029 Lead Stem cell 0.005 Lead Multi drug resistance 0.005 Lead Nucleic acid 0.004 Lead Microarray 0.002 Lead Neural network 0.001 Lead optimization V Screening 0.261 Lead optimization Target 0.23 Lead optimization Target_mix 0.162 Lipinski Rule of five 0.904 Lipinski Pharmacophore 0.475 Lipinski V Screening 0.299 Lipinski Target 0.26 Lipinski Target_mix 0.213 Lipinski Receptor 0.175 Lipophilicity QSAR 0.446 Lipophilicity SAR 0.377 Lipophilicity Solubility 0.334 Lipophilicity Target_mix 0.077 Log P QSAR 0.396 Log P Receptor 0.166 Log P Target_mix 0.121 MD Molecular modeling 0.319 MD PDB 0.266 MD Pharmacophore 0.21 MD Template 0.164 MD Wild-type 0.122 MD Target 0.111 MD Neural network 0.111 MD Nucleic acid 0.102 MD Target_mix 0.085 MD QSAR 0.078 MD Protease 0.071 MD Nucleoside 0.064 MD Receptor 0.046 MD SAR 0.039 MD V Screening 0.038 MD Similarity 0.036 MD Scaffold 0.033 Medicinal chemistry Scaffold 0.345 Medicinal chemistry Target 0.202 Medicinal chemistry Target_mix 0.168 Metabolism|Metabolite Xenobiotic 0.299 Metabolism|Metabolite Pharmacokinetics 0.229 Metabolism|Metabolite Nuclear hormone receptor 0.227 Metabolism|Metabolite pharmacogenetic 0.198 Metabolism|Metabolite Volume of distribution 0.196 Metabolism|Metabolite Systems biology 0.171 Metabolism|Metabolite Prodrug 0.17 Metabolism|Metabolite P-glycoprotein 0.149 Metabolism|Metabolite Microarray 0.124 Metabolism|Metabolite microRNA 0.076 Metabolism|Metabolite Polymorphism 0.067 Metabolism|Metabolite Nucleic acid 0.067 Metabolism|Metabolite Target 0.062 Metabolism|Metabolite Target_mix 0.06 Metabolism|Metabolite Positron emission tomography 0.057 Metabolism|Metabolite Solubility 0.052 Metabolism|Metabolite Receptor 0.052 Metabolism|Metabolite Oncogene 0.045 Metabolism|Metabolite Protease 0.039 Metabolism|Metabolite PDB 0.035 Metabolism|Metabolite Wild-type 0.033 Metabolism|Metabolite Nucleoside 0.028 Metabolism|Metabolite Systemic 0.009 Metabolism|Metabolite Potency 0.009 Metabolism|Metabolite Similarity 0.004 Microarray microRNA 0.361 Microarray Target 0.174 Microarray Nucleoside 0.164 Microarray Target_mix 0.154 Microarray Receptor 0.101 Microarray V Screening 0.009 microRNA RNAi 0.393 microRNA Target 0.384 microRNA Oncogene 0.348 microRNA siRNA 0.312 microRNA Target_mix 0.3 microRNA Nucleoside 0.208 microRNA Receptor 0.022 Molecular modeling QSAR 0.343 Molecular modeling Pharmacophore 0.332 Molecular modeling Train/Test 0.309 Molecular modeling SAR 0.3 Molecular modeling PDB 0.295 Molecular modeling Template 0.274 Molecular modeling Potency 0.21 Molecular modeling Target 0.201 Molecular modeling Target_mix 0.173 Molecular modeling Solubility 0.157 Molecular modeling Similarity 0.154 Molecular modeling Scaffold 0.148 Molecular modeling Protease 0.127 Molecular modeling Receptor 0.122 Molecular modeling V Screening 0.087 Molecular modeling Nucleoside 0.079 Molecular similarity Train/Test 0.698 Molecular similarity QSAR 0.657 Molecular similarity Similarity 0.572 Molecular similarity SAR 0.554 Molecular similarity Receptor 0.168 Molecular similarity Target_mix 0.166 Molecular similarity Target 0.156 Molecular target Target 0.467 Molecular target Target_mix 0.374 Molecular target Receptor 0.19 Multi drug resistance P-glycoprotein 0.568 Multi drug resistance Target 0.101 Multi drug resistance Nucleoside 0.083 Multi drug resistance V Screening 0.076 Multi drug resistance Polymorphism 0.076 Multi drug resistance Target_mix 0.054 Multiple target Target 0.374 Multiple target Target_mix 0.303 Neural network Train/Test 0.391 Neural network QSAR 0.232 Neural network V Screening 0.04 New Chemical Entity QSAR 0.373 New Chemical Entity V Screening 0.178 New Chemical Entity Target 0.13 New Chemical Entity Target_mix 0.127 Nuclear hormone receptor Receptor 0.424 Nuclear hormone receptor Target_mix 0.334 Nuclear hormone receptor Target 0.224 Nucleic acid siRNA 0.254 Nucleic acid Nucleoside 0.234 Nucleic acid Target 0.145 Nucleic acid Target_mix 0.086 Nucleic acid V Screening 0.061 Nucleoside Polymorphism 0.448 Nucleoside pharmacogenetic 0.286 Nucleoside Similarity 0.23 Nucleoside Oncogene 0.158 Nucleoside Wild-type 0.152 Nucleoside Template 0.118 Nucleoside Target_mix 0.1 Nucleoside Protease 0.089 Nucleoside Receptor 0.088 Nucleoside Target 0.087 Nucleoside V Screening 0.014 Off target siRNA 0.533 Off target Target 0.371 Off target Target_mix 0.297 Oncogene Target 0.222 Oncogene Target_mix 0.185 Oncogene Polymorphism 0.131 Oncogene Receptor 0.112 P-glycoprotein Pharmacokinetics 0.412 P-glycoprotein Target_mix 0.004 Partial agonist Receptor 0.331 Partial agonist Target_mix 0.262 Pattern recognition Receptor 0.299 Pattern recognition Target_mix 0.229 PDB Template 0.377 PDB Target 0.229 PDB Similarity 0.217 PDB Target_mix 0.177 PDB V Screening 0.103 PDB Receptor 0.101 Peptidase Target 0.146 Peptidase Target_mix 0.127 Peptidase Receptor 0.117 pharmacogenetic Polymorphism 0.352 pharmacogenetic Target 0.154 pharmacogenetic Target_mix 0.125 Pharmacokinetics Volume of distribution 0.623 Pharmacokinetics Solubility 0.278 Pharmacokinetics Systemic 0.166 Pharmacokinetics Placebo 0.105 Pharmacokinetics Receptor 0.039 Pharmacokinetics Target 0.037 Pharmacokinetics Target_mix 0.033 Pharmacophore QSAR 0.575 Pharmacophore Train/Test 0.54 Pharmacophore SAR 0.436 Pharmacophore Scaffold 0.358 Pharmacophore V Screening 0.356 Pharmacophore Target 0.271 Pharmacophore Target_mix 0.255 Pharmacophore Receptor 0.233 Pharmacophore Potency 0.211 Pharmacophore Similarity 0.183 Pipeline Target 0.163 Pipeline Target_mix 0.114 Placebo Systemic 0.057 Polymorphism Xenobiotic 0.237 Polymorphism Similarity 0.158 Polymorphism Receptor 0.151 Polymorphism Wild-type 0.115 Polymorphism Target_mix 0.081 Polymorphism V Screening 0.024 Positron emission tomography Receptor 0.007 Potency SAR 0.33 Potency QSAR 0.3 Potency Scaffold 0.166 Potency Protease 0.11 Potency Target_mix 0.106 Potency Target 0.099 Potency Receptor 0.097 Potency V Screening 0.084 Potency Similarity 0.033 Prodrug Solubility 0.326 Prodrug Systemic 0.183 Prodrug Target 0.07 Prodrug Target_mix 0.048 Protease Proteinase 0.349 Protease QSAR 0.101 Protease Scaffold 0.1 Protease Target 0.099 Protease Similarity 0.088 Protease Wild-type 0.074 Protease Target_mix 0.069 Protease V Screening 0.032 Protease Receptor 0.021 QSAR SAR 0.761 QSAR Train/Test 0.704 QSAR Similarity 0.286 QSAR Scaffold 0.271 QSAR Receptor 0.238 QSAR Target_mix 0.222 QSAR Template 0.182 QSAR Target 0.181 QSAR V Screening 0.169 Receptor Target_mix 0.788 Receptor Second messenger 0.247 Receptor SAR 0.199 Receptor Target 0.195 Receptor Train/Test 0.19 Receptor SBDD 0.175 Receptor siRNA 0.151 Receptor Targeted drug delivery 0.109 Receptor RNAi 0.067 Receptor Wild-type 0.057 Receptor Stem cell 0.05 Receptor Xenobiotic 0.041 Receptor Scaffold 0.039 Receptor Template 0.024 Receptor Similarity 0.014 RNAi siRNA 0.64 RNAi Target 0.25 RNAi Target_mix 0.198 Rule of five V Screening 0.281 Rule of five Target 0.238 Rule of five Target_mix 0.189 SAR Train/Test 0.563 SAR Scaffold 0.251 SAR Similarity 0.202 SAR Target_mix 0.184 SAR Target 0.145 SAR V Screening 0.119 SBDD Target 0.296 SBDD Target_mix 0.251 SBDD V Screening 0.236 Scaffold Stem cell 0.237 Scaffold Target 0.127 Scaffold Template 0.118 Scaffold V Screening 0.105 Scaffold Target_mix 0.09 Scaffold Similarity 0.069 Second messenger Target_mix 0.176 Similarity Train/Test 0.321 Similarity Template 0.172 Similarity Target 0.054 Similarity Target_mix 0.034 Similarity V Screening 0.02 siRNA Target 0.273 siRNA Target_mix 0.24 siRNA Systemic 0.049 Site-directed mutagenesis Wild-type 0.401 Site-directed mutagenesis Target 0.125 Site-directed mutagenesis Target_mix 0.085 Site-specific delivery Target_mix 0.164 Solubility Systemic 0.016 Stem cell Target 0.069 Stem cell Target_mix 0.059 Stem cell Systemic 0 Systemic Volume of distribution 0.205 Systemic Targeted drug delivery 0.132 Systems biology Target 0.168 Systems biology Target_mix 0.114 Target Template 0.145 Target Train/Test 0.132 Target Therapeutic index 0.109 Target V Screening 0.106 Target Wild-type 0.067 Target Xenobiotic 0.041 Target_mix Target 0.801 Target_mix Train/Test 0.164 Target_mix Therapeutic index 0.101 Target_mix Template 0.096 Target_mix Wild-type 0.069 Target_mix V Screening 0.052 Target_mix Xenobiotic 0.038 Targeted drug delivery Target 0.182 Targeted drug delivery Target_mix 0.148 Template Train/Test 0.253 Template V Screening 0.031 Train/Test V Screening 0.144

S1-Table 6: Trigram analysis using 3-Keyword terms

Term 1 Term 2 Term 3 nPMI Docking Compound_mix MD 0.652 LBDD Compound_mix MD 0.534 Molecular modeling Compound_mix MD 0.503 Homolog Compound_mix MD 0.483 in silico Compound_mix MD 0.481 ADME Compound_mix MD 0.464 Pharmacophore Compound_mix MD 0.464 PDB Compound_mix MD 0.459 Drug like Compound_mix MD 0.454 QSAR Analog Enzyme 0.451 SAR Analog Enzyme 0.45 Docking Analog Enzyme 0.441 Lead optimization Compound_mix Lead 0.416 Hydrophobic Compound_mix MD 0.413 Docking Affinity Drug 0.409 Affinity Compound_mix MD 0.403 Drug like Affinity Drug 0.389 Target Compound_mix MD 0.38 Lead optimization Drug Lead 0.372 G Protein Compound_mix MD 0.365 Chemical database Enzyme V Screening 0.363 Target_mix Compound_mix MD 0.362 Chemical database Compound_mix V Screening 0.355 Drug Compound_mix MD 0.353 Descriptor Analog Enzyme 0.352 ADME Enzyme V Screening 0.347 Pharmacophore Compound_mix V Screening 0.344 Target Compound_mix Target_mix 0.343 HTS Enzyme V Screening 0.341 IC50 Analog Enzyme 0.331 HTS Compound_mix V Screening 0.331 Template Compound_mix MD 0.33 Pharmacophore Enzyme V Screening 0.328 Cytochrome Compound_mix Enzyme 0.322 Beta-barrel Alpha-helix Compound_mix 0.322 in silico Affinity Drug 0.321 Potency Analog Enzyme 0.32 QSAR Compound_mix MD 0.314 Affinity Analog Enzyme 0.311 Target Analog Enzyme 0.311 PDB Affinity Drug 0.31 Descriptor Compound_mix MD 0.309 in silico Analog Enzyme 0.306 Chemical database Compound_mix Lead 0.303 Protease Compound_mix MD 0.303 Lead optimization Enzyme Lead 0.302 Kinase Compound_mix MD 0.3 Molecular similarity Receptor Similarity 0.299 ADME Compound_mix V Screening 0.296 Rule of five Drug Lead 0.292 Lipinski Compound_mix V Screening 0.292 ADME Compound_mix Lead 0.289 Molecular modeling Affinity Drug 0.289 Receptor Compound_mix MD 0.288 Pharmacophore Affinity Drug 0.287 Hydrophobic Analog Enzyme 0.287 V Screening Compound_mix MD 0.286 Receptor Compound_mix Target_mix 0.286 Nucleoside Analog Enzyme 0.285 LBDD Analog Enzyme 0.285 Fragment Assay Polymorphism 0.284 ADMET Compound_mix V Screening 0.28 Compound_mix Analog Enzyme 0.279 Molecular similarity Similarity Target_mix 0.278 LBDD Affinity Drug 0.278 Drug like Drug Lead 0.277 Chemical database Drug Lead 0.275 Pharmacophore Compound_mix Lead 0.275 Target Affinity Drug 0.274 Rule of five Compound_mix V Screening 0.274 Rule of five Compound_mix Lead 0.274 Drug like Compound_mix V Screening 0.273 SBDD Drug LBDD 0.271 SBDD Compound_mix Enzyme 0.27 Target_mix Analog Enzyme 0.267 IC50 Compound_mix MD 0.267 Chemical database Drug V Screening 0.265 G Protein Genome Receptor 0.265 Docking Compound_mix Enzyme 0.263 Hydrophilic Compound_mix MD 0.263 Xenobiotic Compound_mix Enzyme 0.26 Lipinski Drug Lead 0.258 Target Enzyme Target_mix 0.257 Lead optimization Compound_mix V Screening 0.254 Lipinski Compound_mix Lead 0.252 Drug like Compound_mix Lead 0.25 Lipinski Drug LBDD 0.247 Drug Compound_mix Enzyme 0.245 ADME Drug Lead 0.245 Lead Compound_mix MD 0.245 Hydrophobic Affinity Drug 0.245 Drug like Drug LBDD 0.244 Targeted drug delivery Drug delivery Receptor 0.244 Protease Compound_mix Enzyme 0.243 Homolog Affinity Drug 0.243 ADME Compound_mix Enzyme 0.242 Wild-type Compound_mix MD 0.242 Docking Enzyme V Screening 0.241 Chemical database Target_mix V Screening 0.241 3D-QSAR Compound_mix Enzyme 0.241 Bioinformatics Enzyme Genome 0.24 IC50 Assay Compound_mix 0.24 Ki Compound_mix Enzyme 0.239 Drug like Drug V Screening 0.238 ADMET Drug LBDD 0.237 Target_mix Affinity Drug 0.237 Molecular similarity Analog Similarity 0.235 CoMFA Compound_mix Enzyme 0.234 Nuclear hormone receptor Compound_mix Receptor 0.234 Molecular target Compound_mix Target_mix 0.233 IC50 Compound_mix Enzyme 0.232 MD Affinity Drug 0.231 Analog Compound_mix MD 0.231 SBDD Drug Lead 0.23 Pharmacophore Compound_mix Enzyme 0.23 Lead optimization Compound_mix Enzyme 0.23 Chemical database Compound_mix Enzyme 0.229 Volume of distribution Compound_mix Elimination 0.229 SBDD Compound_mix V Screening 0.229 Drug Analog Enzyme 0.228 G Protein Compound_mix Receptor 0.228 Biotransformation Compound_mix Enzyme 0.227 Enzyme Compound_mix MD 0.226 ADMET Compound_mix Lead 0.225 Lead optimization Lead V Screening 0.225 Molecular target Compound_mix Target 0.224 Microarray Enzyme Genome 0.224 ADME Drug LBDD 0.223 3D-QSAR Compound_mix QSAR 0.223 Antagonist Drug Receptor 0.223 QSAR Affinity Drug 0.221 Pharmacophore Drug LBDD 0.22 Pharmacophore Kinase V Screening 0.216 QSAR Compound_mix Enzyme 0.215 Antagonist Compound_mix Receptor 0.215 SAR Compound_mix Lead 0.214 HTS Drug V Screening 0.214 G Protein Drug Receptor 0.214 IC50 Assay Drug 0.213 Chemical database Lead V Screening 0.212 Nuclear hormone receptor Drug Receptor 0.212 ADMET Drug V Screening 0.211 Target Drug Target_mix 0.211 SBDD Compound_mix Lead 0.211 Peptidase Compound_mix Enzyme 0.21 Partial agonist Agonist Compound_mix 0.21 Rule of five Compound_mix Lipinski 0.209 Lipinski Drug V Screening 0.209 Nucleoside Assay Polymorphism 0.208 in silico Enzyme V Screening 0.207 SAR Compound_mix Enzyme 0.206 CoMFA Similarity Target_mix 0.205 Kinase Analog Enzyme 0.205 Pharmacophore Drug Lead 0.204 Pharmacophore Drug Kinase 0.204 Molecular modeling Compound_mix Enzyme 0.204 Carcinogen Compound_mix Enzyme 0.203 Descriptor Affinity Drug 0.202 Target_mix Genome Receptor 0.202 V Screening Analog Enzyme 0.201 Target Drug Kinase 0.201 PDB Drug Kinase 0.201 Target_mix Compound_mix Receptor 0.2 Docking Compound_mix V Screening 0.199 Coenzyme Compound_mix Enzyme 0.198 Target Compound_mix Enzyme 0.198 in silico Enzyme Genome 0.197 IC50 Affinity Drug 0.197 Docking Compound_mix Lead 0.196 Agonist Compound_mix Receptor 0.196 Targeted drug delivery Drug delivery Target_mix 0.195 Agonist Drug Receptor 0.195 Metabolism|Metabolite Compound_mix Enzyme 0.194 ADMET Target_mix V Screening 0.193 SBDD Compound_mix Target_mix 0.193 Nuclear hormone receptor Compound_mix Target_mix 0.193 Molecular similarity CoMFA Compound_mix 0.193 Docking Drug Kinase 0.192 PDB Compound_mix Enzyme 0.192 Partial agonist Compound_mix Receptor 0.192 ADME Drug V Screening 0.191 Pharmacophore Target_mix V Screening 0.191 CoMFA Compound_mix QSAR 0.19 Homolog Compound_mix Enzyme 0.19 Medicinal chemistry Compound_mix Lead 0.189 SBDD Drug V Screening 0.188 Nucleoside Enzyme Genome 0.188 Nuclear hormone receptor Metabolism|Metabolite Receptor 0.188 New Chemical Entity Compound_mix Lead 0.188 ADMET Compound_mix Target_mix 0.187 Drug like Compound_mix Enzyme 0.187 Docking Drug LBDD 0.187 3D-QSAR Compound_mix Lead 0.186 Drug disposition Compound_mix Disposition 0.185 SBDD Drug Target_mix 0.185 Lead Analog Enzyme 0.185 in silico Compound_mix Enzyme 0.185 G Protein Compound_mix Target_mix 0.185 Drug cocktail Compound_mix Efficacy 0.184 Targeted drug delivery Compound_mix Drug delivery 0.183 Druggability Compound_mix Target_mix 0.182 pharmacogenetic Compound_mix Enzyme 0.181 Analog Affinity Drug 0.181 ADMET Compound_mix Docking 0.18 ADME Compound_mix Metabolism|Metabolite 0.18 Pharmacophore Drug V Screening 0.18 Compound_mix Affinity Drug 0.178 Pharmacophore Compound_mix Target_mix 0.178 Prodrug Compound_mix Enzyme 0.177 Nucleoside Compound_mix MD 0.177 Drug targeting Drug LBDD 0.176 Similarity Compound_mix MD 0.176 Druggability Drug Target_mix 0.175 Polymorphism Enzyme Genome 0.175 LBDD Compound_mix Enzyme 0.175 3D-QSAR Compound_mix V Screening 0.174 Molecular target Efficacy Target 0.174 Metabolism|Metabolite Analog Enzyme 0.174 Lead optimization Lead Target_mix 0.174 IC50 Enzyme V Screening 0.174 ADME Target_mix V Screening 0.173 V Screening Affinity Drug 0.173 SBDD Enzyme Target_mix 0.173 Receptor Affinity Drug 0.173 Assay Analog Enzyme 0.173 LBDD Compound_mix Target_mix 0.173 Receptor Analog Enzyme 0.172 in silico Compound_mix V Screening 0.172 HTS Target_mix V Screening 0.172 Off target Compound_mix Target_mix 0.171 Nuclear hormone receptor Metabolism|Metabolite Target_mix 0.171 New Chemical Entity Compound_mix V Screening 0.171 CoMFA 3D-QSAR Compound_mix 0.17 QSAR Compound_mix Lead 0.17 Molecular similarity Compound_mix QSAR 0.17 Antagonist Compound_mix Target_mix 0.17 Fragment Enzyme Genome 0.169 Multiple target Compound_mix Target_mix 0.169 Cytochrome Compound_mix Metabolism|Metabolite 0.168 Chemical database Enzyme Target_mix 0.168 Chemical database Compound_mix Target_mix 0.168 Targeted drug delivery Drug delivery LBDD 0.168 Targeted drug delivery Assay Drug 0.168 Lipinski Compound_mix Docking 0.168 LBDD Compound_mix Receptor 0.168 in silico Compound_mix Lead 0.168 Target_mix Drug Receptor 0.167 QSAR Drug Kinase 0.167 IC50 Compound_mix Lead 0.167 ADMET Compound_mix in silico 0.166 Drug Compound_mix Efficacy 0.164 Cheminformatics Drug Lead 0.164 Train/Test Compound_mix Enzyme 0.164 Target_mix Compound_mix Target 0.164 Similarity Enzyme Genome 0.164 SBDD Drug Receptor 0.164 Off target Compound_mix Target 0.164 ADMET Docking Drug 0.163 in silico Drug Kinase 0.163 HTS Compound_mix Lead 0.163 ADME Compound_mix Docking 0.162 ADME Lead V Screening 0.162 CoMFA Analog Similarity 0.162 Combinatorial library Compound_mix Lead 0.162 ADME Compound_mix Target_mix 0.161 Molecular target Drug Target_mix 0.161 ADMET Compound_mix Target 0.159 ADMET Compound_mix Metabolism|Metabolite 0.159 Cheminformatics Compound_mix V Screening 0.159 Combinatorial library Drug Lead 0.158 Scaffold Affinity Drug 0.158 Rule of five Compound_mix Docking 0.158 QSAR Compound_mix V Screening 0.158 Partial agonist Compound_mix Target_mix 0.158 Homolog Enzyme Genome 0.158 SBDD Compound_mix Target 0.157 Rule of five Drug Lipinski 0.157 HTS Assay Compound_mix 0.157 Lipinski Compound_mix Target_mix 0.156 LBDD Compound_mix Lead 0.156 3D-QSAR Enzyme QSAR 0.155 Multiple target Compound_mix Target 0.155 Molecular similarity LBDD Similarity 0.155 HTS Compound_mix Enzyme 0.155 ADMET Drug Target_mix 0.154 CoMFA Compound_mix Train/Test 0.154 Molecular similarity Compound_mix Train/Test 0.154 IC50 Assay Efficacy 0.154 HTS Assay Drug 0.154 Agonist Compound_mix Target_mix 0.154 Druggability Compound_mix Target 0.153 Drug Compound_mix Lead 0.153 Rule of five Docking Drug 0.153 Receptor Enzyme Target_mix 0.153 Molecular target Drug Lead 0.153 Molecular target Compound_mix Lead 0.153 Target_mix Drug Kinase 0.152 Potency Compound_mix Enzyme 0.152 PDB Drug LBDD 0.152 Affinity Compound_mix Enzyme 0.151 Drug targeting Drug Receptor 0.151 Target_mix Compound_mix Enzyme 0.151 Multi drug resistance Assay Drug 0.151 Molecular target Enzyme Target_mix 0.151 Lipinski Target_mix V Screening 0.151 Homolog Enzyme V Screening 0.151 Cheminformatics Compound_mix Lead 0.15 Drug like Docking Drug 0.149 Train/Test Compound_mix QSAR 0.149 Drug like Target_mix V Screening 0.148 Site-directed mutagenesis Compound_mix Enzyme 0.148 Metabolism|Metabolite Enzyme Genome 0.148 Descriptor Drug Kinase 0.147 Lipinski Docking Drug 0.147 Molecular similarity Similarity Target 0.144 in silico Drug Lead 0.144 Drug like Drug Target_mix 0.143 Drug delivery Assay Drug 0.143 3D-QSAR Compound_mix Target_mix 0.143 Off target Drug Target_mix 0.143 Homolog Drug Kinase 0.143 Drug like Compound_mix Target_mix 0.142 Catabolism Compound_mix Enzyme 0.142 Therapeutic index Compound_mix Efficacy 0.142 3D-QSAR Compound_mix Hydrophobic 0.142 Xenobiotic Compound_mix Metabolism|Metabolite 0.141 Targeted drug delivery Drug LBDD 0.141 Receptor Assay Hormone 0.141 Pharmacokinetics Metabolism|Metabolite Systemic 0.141 Lead optimization Lead Target 0.141 Drug like Drug Receptor 0.14 Docking Drug Lead 0.14 3D-QSAR Drug QSAR 0.14 ADME Drug Metabolism|Metabolite 0.139 Volume of distribution Drug Elimination 0.139 Rule of five Compound_mix Target_mix 0.139 CoMFA Compound_mix Target_mix 0.138 Placebo Compound_mix Efficacy 0.138 Molecular similarity 3D-QSAR Compound_mix 0.138 Fragment Compound_mix MD 0.137 Drug delivery Compound_mix Efficacy 0.137 Docking Compound_mix Target_mix 0.137 CoMFA Enzyme QSAR 0.137 Target_mix Fragment Target 0.137 SAR Analog Assay 0.137 Assay Enzyme V Screening 0.137 ADME Enzyme Target_mix 0.136 Chemical database Compound_mix Target 0.136 QSAR Compound_mix Target_mix 0.136 3D-QSAR Compound_mix Train/Test 0.136 Molecular similarity QSAR Similarity 0.136 HTS Drug Lead 0.136 Molecular similarity Compound_mix Hydrophobic 0.135 Lipinski Compound_mix Rule of five 0.135 CoMFA Compound_mix Hydrophobic 0.134 Cheminformatics Compound_mix Enzyme 0.134 SAR Compound_mix QSAR 0.134 Proteinase Compound_mix Enzyme 0.134 ADME Compound_mix in silico 0.133 CoMFA Compound_mix Molecular similarity 0.133 Target Compound_mix Lead 0.133 Pharmacophore Compound_mix Docking 0.133 Pharmacophore Lead V Screening 0.133 Lipinski Drug Target_mix 0.133 G Protein Drug LBDD 0.132 Combinatorial library Compound_mix V Screening 0.131 Chemical database Target V Screening 0.131 Drug disposition Disposition Drug 0.13 Target_mix Efficacy Target 0.129 Metabolism|Metabolite Compound_mix MD 0.129 CoMFA Enzyme Target_mix 0.128 Biotransformation Compound_mix Metabolism|Metabolite 0.128 Scaffold Compound_mix Lead 0.128 ADME Lead Target_mix 0.127 Nuclear hormone receptor Compound_mix Metabolism|Metabolite 0.127 Drug like Compound_mix Docking 0.126 Target Assay Target_mix 0.126 ADMET Affinity Compound_mix 0.125 3D-QSAR Compound_mix Receptor 0.125 Lipinski Compound_mix Target 0.125 Drug targeting Compound_mix Efficacy 0.124 Train/Test Compound_mix V Screening 0.124 Rule of five Drug Target_mix 0.124 3D-QSAR Enzyme Target_mix 0.124 Pharmacophore Enzyme Target_mix 0.124 Pharmacophore Enzyme Lead 0.124 Catabolism Compound_mix Metabolism|Metabolite 0.123 Train/Test Compound_mix Hydrophobic 0.123 Targeted drug delivery Drug Receptor 0.123 pharmacogenetic Drug Metabolism|Metabolite 0.123 in silico Drug LBDD 0.122 Protease Affinity Drug 0.121 Analog Compound_mix Enzyme 0.121 Lead Affinity Drug 0.121 SAR Drug Lead 0.12 Potency Compound_mix Lead 0.12 IC50 Drug Kinase 0.12 CoMFA Enzyme Train/Test 0.119 Pharmacophore Compound_mix Hydrophobic 0.119 Double-blind study Compound_mix Efficacy 0.118 Chemical database Drug Target_mix 0.118 Targeted drug delivery Drug delivery Drug 0.118 SBDD Drug Target 0.118 pharmacogenetic Compound_mix Metabolism|Metabolite 0.118 Cluster Compound_mix MD 0.117 SBDD Docking Drug 0.117 Drug targeting Drug delivery Target_mix 0.116 Drug cocktail Drug Lead 0.116 Descriptor Compound_mix QSAR 0.116 Rule of five Compound_mix Target 0.116 Pharmacokinetics Compound_mix Efficacy 0.116 Multiple target Drug Target_mix 0.116 IC50 Compound_mix V Screening 0.116 Drug cocktail Drug Receptor 0.115 Cytochrome Drug Metabolism|Metabolite 0.115 Drug like Lead V Screening 0.114 Target Enzyme Genome 0.114 RNAi Compound_mix siRNA 0.114 QSAR Compound_mix Hydrophobic 0.114 3D-QSAR CoMFA Compound_mix 0.114 Molecular modeling Drug LBDD 0.114 Kinase Compound_mix Enzyme 0.114 QSAR Compound_mix SAR 0.113 Lead optimization Compound_mix Target_mix 0.113 LBDD Drug Kinase 0.113 QSAR Compound_mix Descriptor 0.112 Protease Enzyme V Screening 0.112 Pharmacophore Compound_mix Receptor 0.112 Molecular similarity Hydrophobic Similarity 0.112 Kinase Affinity Drug 0.112 Diversity Enzyme Genome 0.111 Scaffold Enzyme V Screening 0.111 SBDD Compound_mix Docking 0.111 Molecular target Drug Target 0.111 Molecular modeling Compound_mix Lead 0.111 Druggability Drug Target 0.11 ADME Docking Drug 0.11 Chemical database Lead Target_mix 0.11 Molecular target Compound_mix Enzyme 0.11 Drug targeting Drug Target_mix 0.109 Compound_mix Assay Drug 0.109 CoMFA Hydrophobic Target_mix 0.109 Volume of distribution Compound_mix Pharmacokinetics 0.109 SAR Compound_mix V Screening 0.109 3D-QSAR Drug LBDD 0.109 Drug targeting Compound_mix Target_mix 0.108 Cheminformatics Drug V Screening 0.108 Target Enzyme V Screening 0.108 Pharmacophore Compound_mix Target 0.108 HTS Enzyme Lead 0.108 ADME Drug Target_mix 0.107 3D-QSAR Compound_mix Template 0.107 Polymorphism Genome Receptor 0.107 Pharmacokinetics Compound_mix Metabolism|Metabolite 0.107 Molecular similarity Compound_mix Target_mix 0.107 ADME Compound_mix Target 0.106 Train/Test Compound_mix Lead 0.106 Targeted drug delivery Compound_mix Efficacy 0.106 MD Drug Kinase 0.106 in silico Compound_mix Target_mix 0.106 Hydrophobic Compound_mix Enzyme 0.106 Hydrophilic Compound_mix Hydrophobic 0.106 HTS Lead V Screening 0.106 Target Drug Lead 0.105 Pharmacokinetics Assay Drug 0.105 P-glycoprotein Compound_mix Enzyme 0.105 Lead optimization Compound_mix Target 0.105 Chemical diversity Compound_mix V Screening 0.104 Descriptor Compound_mix Enzyme 0.103 Cytochrome Enzyme Lead 0.103 SAR Compound_mix Target_mix 0.103 QSAR Compound_mix Receptor 0.103 Nucleoside Genome Receptor 0.103 Medicinal chemistry Compound_mix Target_mix 0.103 Lipinski LBDD V Screening 0.102 Intercalation Assay Compound_mix 0.102 EC50 Assay Compound_mix 0.101 Drug like Compound_mix Target 0.101 Drug delivery Compound_mix Drug 0.101 CoMFA Drug QSAR 0.101 Receptor Assay Target_mix 0.101 3D-QSAR Compound_mix Docking 0.101 3D-QSAR Hydrophobic Target_mix 0.101 Off target Drug Target 0.101 Homolog Enzyme Target_mix 0.101 ADME Compound_mix Receptor 0.1 Drug delivery Affinity Drug 0.1 Chemical diversity Diversity V Screening 0.1 Targeted drug delivery Compound_mix Enzyme 0.1 siRNA Efficacy Target 0.1 Analog Compound_mix Lead 0.1 Descriptor Compound_mix Lead 0.099 Partial agonist Agonist Target_mix 0.099 Fingerprint Compound_mix V Screening 0.098 ADMET Target V Screening 0.098 Chemical database Enzyme Target 0.098 Potency Assay Compound_mix 0.098 3D-QSAR Similarity Target_mix 0.098 Pharmacophore Analog V Screening 0.098 Pharmacophore Hydrophobic Target_mix 0.098 ADMET Drug Target 0.097 Prodrug Compound_mix Efficacy 0.096 IC50 Analog Assay 0.096 Genome Compound_mix MD 0.096 ADMET Drug in silico 0.095 CoMFA Compound_mix Receptor 0.095 PDB Compound_mix Template 0.095 Docking Enzyme Target_mix 0.094 IC50 Enzyme Lead 0.094 Docking Enzyme Lead 0.093 Targeted drug delivery Drug Target_mix 0.093 Rule of five Compound_mix Drug like 0.093 Potency Assay Drug 0.093 Pharmacophore Drug Receptor 0.093 PDB Compound_mix Target_mix 0.093 Alpha-helix Beta-barrel Enzyme 0.093 Drug cocktail Compound_mix Lead 0.092 Targeted drug delivery Compound_mix Target_mix 0.092 3D-QSAR Compound_mix SAR 0.092 Pharmacokinetics Drug Metabolism|Metabolite 0.092 Molecular similarity Compound_mix SAR 0.092 Chemokine Compound_mix Receptor 0.091 Template Compound_mix Enzyme 0.091 Receptor Drug Kinase 0.091 PDB Enzyme Target_mix 0.091 Molecular target Lead Target_mix 0.091 Molecular similarity SAR Similarity 0.091 in silico Enzyme Lead 0.091 IC50 Drug Lead 0.091 G Protein Lead Receptor 0.091 Cheminformatics Target_mix V Screening 0.09 Chemical database Compound_mix Docking 0.09 Peptidase Compound_mix Efficacy 0.09 PDB Compound_mix V Screening 0.09 Cheminformatics Compound_mix Target_mix 0.089 Volume of distribution Compound_mix Metabolism|Metabolite 0.089 Scaffold Compound_mix V Screening 0.089 Prodrug Compound_mix Metabolism|Metabolite 0.089 PDB Compound_mix Lead 0.089 Lipinski Compound_mix Receptor 0.089 ADMET Docking Target_mix 0.088 Docking Kinase V Screening 0.088 CoMFA Compound_mix Docking 0.088 Train/Test Compound_mix Target_mix 0.088 Targeted drug delivery Drug delivery Target 0.088 SBDD Compound_mix Receptor 0.088 Prodrug Drug Systemic 0.087 3D-QSAR Enzyme Train/Test 0.087 PDB Compound_mix Docking 0.087 Lead optimization Drug Target_mix 0.087 ADME LBDD Lead 0.086 Molecular target Assay Target_mix 0.086 Descriptor Compound_mix V Screening 0.085 Target_mix Compound_mix Lead 0.085 3D-QSAR QSAR Target_mix 0.085 Pharmacophore LBDD V Screening 0.085 Molecular similarity Docking Similarity 0.085 Homolog Compound_mix Lead 0.085 Disposition Compound_mix Elimination 0.084 CoMFA Similarity Target 0.084 CoMFA LBDD Similarity 0.084 Multi drug resistance Drug Lead 0.084 Molecular modeling Compound_mix Target_mix 0.084 Lipinski Compound_mix Drug like 0.084 in silico Compound_mix Docking 0.084 Drug Assay Compound_mix 0.083 Train/Test 3D-QSAR Compound_mix 0.083 Target_mix Assay Receptor 0.083 SAR Analog Compound_mix 0.083 Site-specific delivery Compound_mix Drug delivery 0.082 Bioinformatics Compound_mix Enzyme 0.081 Rule of five Lipinski Target_mix 0.081 QSAR Drug Lead 0.081 Pharmacokinetics Compound_mix Elimination 0.081 pharmacogenetic Compound_mix Efficacy 0.081 Molecular target Enzyme Target 0.081 Molecular modeling Drug Lead 0.081 Efficacy Analog Enzyme 0.08 Chemical database LBDD V Screening 0.08 Molecular modeling Enzyme Target_mix 0.08 Combinatorial library Compound_mix Enzyme 0.079 Targeted drug delivery Assay Compound_mix 0.079 3D-QSAR Drug Train/Test 0.079 Kinase Compound_mix Lead 0.079 Homolog Compound_mix Template 0.079 Drug delivery Drug Systemic 0.078 Rule of five Drug Target 0.078 Kinase Compound_mix Target_mix 0.078 Genome Assay Polymorphism 0.078 ADME Affinity Compound_mix 0.077 Lipinski Drug Rule of five 0.077 Disposition Compound_mix Metabolism|Metabolite 0.076 CoMFA 3D-QSAR Drug 0.076 Target Drug LBDD 0.076 QSAR Enzyme Target_mix 0.076 QSAR Hydrophobic Target_mix 0.076 New Chemical Entity Compound_mix Target_mix 0.076 Molecular modeling Compound_mix Docking 0.076 in silico Enzyme Target_mix 0.076 Drug like Compound_mix in silico 0.075 Coenzyme Enzyme Target_mix 0.075 Train/Test Compound_mix Receptor 0.075 Scaffold Drug Lead 0.075 SAR Assay Compound_mix 0.075 Hydrophilic Drug Hydrophobic 0.075 Homolog Enzyme Lead 0.075 Homolog Drug LBDD 0.075 CoMFA Compound_mix SAR 0.074 CoMFA QSAR Target_mix 0.074 Polymorphism Fragment Target 0.074 Pharmacophore Lead Target_mix 0.074 P-glycoprotein Compound_mix Metabolism|Metabolite 0.074 Lipinski Drug Target 0.074 Homolog Compound_mix Target_mix 0.074 V Screening Compound_mix Enzyme 0.073 Scaffold Compound_mix Enzyme 0.073 3D-QSAR Lead QSAR 0.073 Polymorphism Enzyme Fragment 0.073 P-glycoprotein Assay Compound_mix 0.073 Compound_mix Drug Kinase 0.072 Nuclear hormone receptor Drug Target_mix 0.072 MD Compound_mix Enzyme 0.072 LBDD Compound_mix V Screening 0.072 HTS Assay Target_mix 0.072 Affinity Enzyme V Screening 0.071 Enzyme Affinity Drug 0.071 Enzyme Assay Hormone 0.071 Efficacy Compound_mix MD 0.071 ADMET Docking Lead 0.071 Antagonist Assay Receptor 0.071 MD Drug LBDD 0.071 Efflux pump Compound_mix Multi drug resistance 0.07 Target_mix Assay Hormone 0.07 SAR Compound_mix Receptor 0.07 QSAR Descriptor Drug 0.07 QSAR Receptor Similarity 0.07 Multiple target Drug Target 0.07 Molecular target Assay Target 0.07 Molecular similarity Compound_mix Docking 0.07 Molecular similarity Compound_mix Receptor 0.07 Molecular modeling Compound_mix V Screening 0.07 Docking Enzyme Genome 0.069 QSAR Drug LBDD 0.069 Pharmacophore Assay Compound_mix 0.069 Assay Compound_mix Enzyme 0.069 Kinase Genome Receptor 0.069 Homolog Drug Lead 0.069 Drug cocktail Drug Efficacy 0.068 V Screening Compound_mix Lead 0.068 ADME Target V Screening 0.067 Chemokine Compound_mix Target_mix 0.066 Pharmacophore Hydrophobic Lead 0.066 PDB Drug Lead 0.066 Molecular similarity Similarity Train/Test 0.066 Lipinski Docking Target_mix 0.066 LBDD Enzyme V Screening 0.066 Agonist Antagonist Compound_mix 0.066 ADME LBDD V Screening 0.065 Drug delivery Assay Efficacy 0.065 Drug cocktail Compound_mix Drug 0.065 Xenobiotic Drug Metabolism|Metabolite 0.065 SAR Enzyme Target_mix 0.065 3D-QSAR CoMFA Drug 0.065 3D-QSAR Target_mix V Screening 0.065 Partial agonist Agonist Receptor 0.065 MD Enzyme V Screening 0.065 in silico Drug V Screening 0.065 Homolog Compound_mix V Screening 0.065 Drug like Drug Target 0.064 Docking Compound_mix Target 0.064 Train/Test Hydrophobic Target_mix 0.064 Targeted drug delivery Compound_mix Drug 0.064 Multi drug resistance Assay Compound_mix 0.064 Drug like Compound_mix Drug 0.063 Chemical database Lead Target 0.063 Molecular target Drug Receptor 0.063 Molecular similarity CoMFA Similarity 0.063 Medicinal chemistry Drug Target_mix 0.063 Lipinski Compound_mix in silico 0.063 Hormone Genome Receptor 0.063 ADME Lead Target 0.062 Docking Target_mix V Screening 0.062 CoMFA Analog Compound_mix 0.062 Chemical database Drug Target 0.062 Train/Test Compound_mix Descriptor 0.062 Train/Test Compound_mix Template 0.062 Target_mix Enzyme Genome 0.062 Pharmacophore Drug Target_mix 0.062 Multi drug resistance Compound_mix Lead 0.062 Medicinal chemistry Compound_mix Target 0.062 Lipinski Docking Lead 0.062 G Protein Drug Target_mix 0.062 ADME Docking Lead 0.061 Docking Drug V Screening 0.061 Drug targeting Compound_mix Drug 0.06 Drug like Lead Target_mix 0.06 Chemical database Compound_mix Scaffold 0.06 Biotransformation Drug Metabolism|Metabolite 0.06 Targeted drug delivery Drug Systemic 0.06 3D-QSAR Enzyme Hydrophobic 0.06 Nuclear hormone receptor Compound_mix Target 0.06 Antagonist Agonist Compound_mix 0.06 ADME Docking Enzyme 0.059 Train/Test Similarity Target_mix 0.059 ADME Drug in silico 0.058 Disposition Drug Metabolism|Metabolite 0.058 CoMFA 3D-QSAR Enzyme 0.058 Target Compound_mix V Screening 0.058 Target Lead Target_mix 0.058 SAR Compound_mix Hydrophobic 0.058 Prodrug Drug Metabolism|Metabolite 0.058 Pattern recognition Compound_mix Receptor 0.058 Nuclear hormone receptor Receptor Target 0.058 Multi drug resistance Compound_mix Enzyme 0.058 HTS Compound_mix Target_mix 0.058 ADMET Docking Target 0.057 Docking Affinity Compound_mix 0.057 Docking Assay Compound_mix 0.057 CoMFA Compound_mix Target 0.057 QSAR 3D-QSAR Compound_mix 0.057 Potency Drug Lead 0.057 3D-QSAR Hydrophobic Receptor 0.057 Peptidase Compound_mix Target_mix 0.057 Molecular similarity 3D-QSAR Similarity 0.057 Lead Compound_mix Enzyme 0.057 HTS Target V Screening 0.057 G Protein Compound_mix Lead 0.057 Affinity Compound_mix Lead 0.056 Drug like Drug Scaffold 0.056 SAR Drug QSAR 0.056 Pharmacophore Assay Drug 0.056 PDB Compound_mix Target 0.056 CoMFA Hydrophobic Similarity 0.055 Potency Compound_mix V Screening 0.055 P-glycoprotein Drug Metabolism|Metabolite 0.055 Molecular target Lead Target 0.055 Metabolism|Metabolite Affinity Drug 0.055 in silico Kinase V Screening 0.055 CoMFA QSAR Similarity 0.054 Cheminformatics Compound_mix Target 0.054 Chemical database Docking Drug 0.054 Nuclear hormone receptor Hormone Target_mix 0.054 in silico Compound_mix Target 0.054 ADMET Docking V Screening 0.053 Drug like Drug in silico 0.053 Drug like Analog Drug 0.053 Drug disposition Compound_mix Drug 0.053 Drug delivery Drug Lead 0.053 Cheminformatics Drug Target_mix 0.053 Beta-barrel Compound_mix Enzyme 0.053 P-glycoprotein Compound_mix Multi drug resistance 0.053 LBDD Affinity Compound_mix 0.053 Compound_mix Drug Lead 0.052 Combinatorial library Drug V Screening 0.052 Receptor Drug Target_mix 0.052 Pharmacophore Target V Screening 0.052 pharmacogenetic Drug Target_mix 0.052 Nuclear hormone receptor LBDD Target_mix 0.052 Nuclear hormone receptor Agonist Compound_mix 0.052 Molecular target Compound_mix Receptor 0.052 Antagonist Drug Target_mix 0.052 in silico Target_mix V Screening 0.052 Drug targeting Compound_mix Drug delivery 0.051 Drug like Target V Screening 0.051 Rule of five Docking Target_mix 0.051 pharmacogenetic Compound_mix Target_mix 0.051 Assay Compound_mix MD 0.051 LBDD Genome Receptor 0.051 HTS Enzyme Target_mix 0.051 G Protein Compound_mix V Screening 0.051 Drug targeting Compound_mix Receptor 0.05 Cluster Enzyme Genome 0.05 QSAR Hydrophobic Receptor 0.05 Pharmacophore Lead Receptor 0.05 Medicinal chemistry Compound_mix Scaffold 0.05 Lipinski Analog Compound_mix 0.05 Affinity Drug LBDD 0.049 Receptor Compound_mix Enzyme 0.049 Intercalation Affinity Compound_mix 0.049 IC50 Drug Ki 0.049 G Protein Agonist Compound_mix 0.049 Genome Diversity Metabolism|Metabolite 0.049 ED50 Compound_mix Enzyme 0.048 Drug safety|Drug-safety Compound_mix Drug 0.048 Drug like Affinity Compound_mix 0.048 Train/Test Enzyme QSAR 0.048 3D-QSAR Compound_mix Pharmacophore 0.048 PDB Compound_mix Homolog 0.048 Nucleic acid Compound_mix Enzyme 0.048 Multi 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