Integration of our powerful resources, comprehensive cheminformatics, molecular modeling, and computational biology expertise, with the deep knowledge and creativity in medicinal chemistry enables broad opportunities for fast-paced early-stage drug discovery projects. Introducing new biological services, such as HTS assays and ADME-Tox analyses, brings in further improvement in time- and cost-efficiency. See below how we here at Bienta manage this elaborate process step by step.

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