Computational Chemistry

Computational chemists work very closely with medicinal chemists during various phases of drug discovery such as hit identification, hit-to-lead transition and lead optimization.


  • Structure based Designs including Co-crystal based docking and homology modelling
  • Ligand based designs, virtual screening,  scaffold hopping including isostere replacement
  • Focused library designs


  • GOSTAR, a proprietary virtual database with over 8 million compounds
  • Schrodinger software, Pipeline Pilot (Biovia), ChemAxon and Spotfire
  • GPU with Intel Xeon E5-2640 v4 Processor, 25MB Cache, 2.4GHz 10 core 64 GB RAM, NVIDIA Tesla K40C-12GB RAM
  • 3D Visualization Tools

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