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
|
|
