Graphical Abstracts Current Computer-Aided Drug Design, 2016, Vol. 12, No. 3 i Graphical Abstracts

Current Computer-Aided Drug Design, 2016, Vol. 12, No. 3 181 A Short Review of the Generation of Molecular Descriptors and Their Applications in Quantitative Structure Property/Activity Relationships

Sagarika Sahoo, Chandana Adhikari, Minati Kuanar and Bijay K. Mishra*

*Centre of Studies in Surface Science and Technology, School of Chemistry, Sambalpur University, Jyoti Vihar, 768 019, India

Generations of molecular descriptors from the topology and quantum chemical characteristics of organic molecules for potential quantitative structure property/activity relationships have been elaborated.

Current Computer-Aided Drug Design, 2016, Vol. 12, No. 3 206 Genome Wide Analysis of Chlamydia pneumoniae for Candidate Vaccine Development

Ankita Sharma, Soundhara Rajan G, Rupsi Kharb and Sagarika Whole proteome of Chlamydia pneumoniae Biswas*

* CSIR-Institute of Genomics & Integrative Biology, Mall Road, Delhi- Screening of 110007, India

Selection of three proteins

Prediction of B & T cell epitope

Current Computer-Aided Drug Design, 2016, Vol. 12, No. 3 216 Intercorrelation of major DNA/RNA Sequence Descriptors - A Preliminary Study

Start with Nucleic Acid Sequences Dwaipayan Sen, Subhadeep Dasgupta, Indrajit Pal, Smarajit Manna, Subhash C. * Basak, Ashesh Nandy and Gregory D. Grunwald * Calculate 7 types of numerical descriptors Centre for Interdisciplinary Research and Education, Jodhpur Park, Kolkata

700068, India Carry out Intercorrelation and Principal Component analysis of data

WangZhang 2 epsilon-HBE1-mRNA HBG2-mRNA HBG1-mRNA

1 delta--HBD Randic2 beta-globin-HBB-mRNA SongTang

0

-1

PC2 (40.1% explained var.) zeta-mRNA Polar alpha-globin-HBA1&2

-2 Yau Nandy Randic3D

-2.5 0.0 2.5 PC1 (49.9% explained var.)

Sequence characterization using selected descriptors and PCs. ii Current Computer-Aided Drug Design, 2016, Vol. 12, No. 3 Graphical Abstracts

Current Computer-Aided Drug Design, 2016, Vol. 12, No. 3 229 2D QSAR and Virtual Screening based on Pyridopyrimidine Analogs of Epidermal Growth Factor Receptor Tyrosine Kinase

S. Sugunakala and S. Selvaraj* Observed Vs Predicted PIC Activity 8 50 * Department of Bioinformatics, School of Life Sciences, Bharathidasan 7.5

University, Tiruchirappalli-620 024, Tamilnadu, India 7

6.5 Activity 50 6 5.5

PIC Predicted 5 4.5

4 4 4.5 5 5.5 6 6.5 7 7.5 8 Observed PIC50 Activity Current Computer-Aided Drug Design, 2016, Vol. 12, No. 3 241 Quantitative Analysis of Essential Molecular Features of Coumarin Derivatives with Antioxidant Activity Using Chemometric Tools

Biplab De, Indrani Adhikari*, Ashis Nandy, Achintya Saha and Binoy B. Goswami

*Regional Institute of Pharmaceutical Science and Technology, H Graphical Abstract Abhoynagar, Agartala, Tripura-799005, India

O Fragments HN marked

O HN essential based on 3D O N pharmacophore model

Fragments with maximum contribution determined based on HQSAR model