ChemDiv’s 3D-Pharmacophore Based Diversity Library contains 48,835 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.
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
Medicinal and Computational Chemistry Dept., ChemDiv, Inc.
12760 High Bluff Dr, San Diego, CA, 92130
Phone: + 1 916 234 0888
Fax: +1 858 794 4931
You can buy this library or customize your own library from our discovery collection of 1 600 000 compounds and 60 000 building blocks.