Enamine - smart chemistry solutions
SERVICES


Drug Discovery Platform

Integration of our comprehensive discovery biology, cheminformatics, molecular modeling, and computational biology expertise with our deep knowledge and creativity in medicinal chemistry enables broad opportunities for fast-paced early-stage drug discovery projects.

Hit discovery

Biological activity assays

  • Biochemical or cell-based assays, variety of formats and signal readouts     (Absorbance, Luminescence, Fluorescence, FP, FRET, BRET, FLIPR, ELISA, etc.)
  • HTS and secondary assays (384- and 96-well formats)
  • Selectivity and potency testing
  • In vitro ADMET testing and pharmacokinetics

Molecular modeling and computational biology
Our area of expertise covers focused library design and lead discovery against kinases, proteases, nuclear receptors, 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
  • Rapid  turnaround due to the single site integration of synthetic chemistry, discovery biology and computational resources


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