Computational
Chemistry

Computational approach to accelerate Drug Discovery Programs

Computational scientists work in coherence with medicinal chemists/biologists to support integrated discovery program from hit identification, hit-to-lead transition, lead optimization or standalone support.

In-house proprietor database (GOSTAR, 7.8 M compounds, 24 M SAR data points) along with commercial databases for scouting new motifs and interpretation of known SAR.

Capabilities

  • Structure based designs including co-crystal based docking and homology modelling using Schrodinger platform
  • Binding mode and interaction analysis
  • Implicit binding energy calculation (MM-GBSA)
  • Induced-fit docking for specific proteins (example: metallo-proteases, hERG etc.)
  • Covalent docking to design irreversible inhibitors
  • Pharmacophore and shape based virtual screening
  • Fragment based virtual screening and fragment expansion
  • Combinatorial library generation and customized filtration
  • Ligand based designs, virtual screening, scaffold hopping including bio isostere replacement
  • Target based focused library generation

Brochure

Discovery Chemistry Solutions

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Whitepaper

Flow Chemistry vs. Batch Processes

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