Putting Science to Work

Computational Chemistry

Computational Chemistry

The Computational Chemistry capability at Syngene works closely with the medicinal chemists and the discovery project team to support medicinal chemistry projects in hit generation, hit-lead and lead optimizations. We routinely apply various computational methods and techniques e.g., protein modelling, molecular docking, Structure Based Drug Design (SBDD), Fragment Based Drug Design (FBDD), Ligand Based Drug Design (LBDD), pharmacophore modelling, scaffold hopping, focused library design, QSAR model building and physicochemical property calculations. The computational chemistry services are available as a part of integrated drug discovery services or as a stand-alone services.

  • Structure based modelling services - homology modelling and docking.
  • Ligand based modelling services - pharmacophore modelling and ligand alignments.
  • Scaffold hopping and de novo designs for new novel series.
  • Fragment based designs.
  • Druggability analysis, virtual screening and HTS triage.
  • Library design: Target based or diversity based.
  • Cheminformatics based services to support similarity, diversity and cluster analysis, QSAR and QSPR.

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