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Center of Excellence CoE in Drug Discovery

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Bioinformatics and

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Hardware

Facilities Super computing facility of 48 Xeon cores 96Gb RAM 2 TB (RAID 10) storage Nvidia Quadro 4000 graphics CentOS 6.2 (≈ RHEL 6.2) Modern Computer lab with Core i5 computers

Software

Schrodinger Suite, Autodock Vina Gromacs, , NAMD, Modeller SciFinder, Web of Knowledge

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Our Services Hits, Leads vTargets, ADMETox

De-novo design

Drug

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Services Our QSAR Based lead designing and optimization Services Ligand-Based Virtual Screening Receptor-Based Virtual Screening Scaffold Hopping Fragment-Based Modeling Library Design Drug Profiling Selectivity Study Peptide Modeling Crystal Engineering MD Simulation

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Expertise

Ligand based designing of new molecules and lead optimization Expertise Development of Pharmacophore Pharmacophore and finger print screening Shape based screening Core hopping Isosteric Matching QSAR based lead optimization using 2D & 3D approach Structure based modeling Virtual High-throughput screening of ZINC libraries, commercial and provided corporate database Homology Modeling

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Expertise

Molecular Expertise Flexible/Rigid ligand docking Indused Fit docking QM polarized docking Fragment based docking MM/GBSA based ligand binding estimation Simulations for Estimation of more accurate binding predictions and ligand interactions Molecular Docking Estimation of -Ligand complex stability and protein flexibility Ligand Free Energy Perturbation (FEP) Total Free Energy estimation of Protein-Ligand complex (FEP)

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Expertise

Quantum Calculations Expertise Prediction of pKa values Co-ordinate scans for tracking the potential energy surface for changes of interest Transition States predictions Prediction of H-bonding and non- covalent interactions. Heat of formation Computational Tox. Analysis HOMO – LUMO calculations Most stable confirmation prediction (Chemo-selective)

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