3D-Pharmacophore Based Diversity Library

ChemDiv's 3D-Pharmacophore Based Diversity Library contains 52,000 compounds.

Proteins contain binding sites different in their spatial geometry and potential hot-spots / binding points for small molecule compounds. Following the “Picklock” Concept, a library that contains a minimal number of compounds with high diversity in terms of potential pharmacophore points could be applied for any protein to obtain primary hits during HTS campaigns.
Approach:
1) Soft MCFs and Drug-likeness filters were applied to compounds available in the ChemDiv collection (>1.6 mln cmpds)
2) For each molecule 3D-conformation was generated in Corina Software
3) Three the most different 3-centered pharmacophore hypothesis were automatically constructed per a conformation mainly focusing on HBA, HBD and HYD/LIPO/ARO points
4) All the generated pharmacophore hypothesis were then clustered to obtain a pool of the most divers 3D-models
5) Compounds were subsequently screened in silico using this pool
6) The most divers virtual hits were then selected from each pharmacophore pool. These compounds properly cover the operating chemical space