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
