Our Molecular Modeling Group provides cheminformatics, molecular modeling, virtual screening and computational biology services aiming to accelerate hit identification, lead generation and lead optimization stages of the drug discovery process.  The main products of our Molecular Modeling group are the virtual and physical compound libraries (also called targeted libraries) for screening and diversity-oriented synthesis.

Rapid access to vast Enamine’s off-the shelf compound collection (Screening Collection), as well as Enamine’s explored chemical space for drug-like structures (REAL Database™) enables an exceptionally time-efficient screening, making it possible to step forward from in-silico data set to the lead generation stage in weeks.

Hit discovery

  • Customized chemical or pharmacophore diversity selection of compounds from our stock. Virtual screening selections based on molecular docking and pharmacophore modeling;
  • Computational and experimental physicochemical properties assessment;
  • HTS in biochemical and cell-based assays;
  • Secondary assays and selectivity panels

Molecular modeling and computational biology

Our area of expertise covers focused library design and lead discovery against kinases, proteases, epigenetic targets, and protein-protein interactions.

  • Molecular dynamics simulations and analysis of the conformational flexibility of biomolecules;
  • Binding site identification and building pharmacophore models;
  • Computational evaluation of potencies via scoring functions;
  • Correction and optimization of the lead structures

Focused and targeted library design

  • ADME/Tox drug-likeness profiling
  • Ligand based virtual screening
  • Target structure based virtual screening
  • 3D Pharmacophore and shape based search

Hit explosion and lead generation

  • Design and synthesis of custom libraries of structural analogs
  • Generation of structure activity and property relationships (SAR and SPR)
  • Scaffold hopping and replacement of unwanted structural patterns

Lead optimization

  • Optimization of lead structures (biological activity – potency, selectivity, ADMET)
  • Synthesis of arrays for filling gaps in SAR / SPR data
  • Scaffold hopping into IP-free ligands with improved profiles