| Literature DB >> 19230731 |
Gary Tresadern1, Daniele Bemporad, Trevor Howe.
Abstract
Ligand based virtual screening approaches were applied to the CRF1 receptor. We compared ECFP6 fingerprints, FTrees, Topomers, Cresset FieldScreen, ROCS OpenEye shape Tanimoto, OpenEye combo-score and OpenEye electrostatics. The 3D methods OpenEye Shape Tanimoto, combo-score and Topomers performed the best at separating actives from inactives in retrospective experiments. By virtue of their higher enrichment the same methods identified more active scaffolds. However, amongst a given number of active compounds the Cresset and OpenEye electrostatic methods contained more scaffolds and returned ranked compounds with greater diversity. A selection of the methods were employed to recommend compounds for screening in a prospective experiment. New CRF1 actives antagonists were found. The new actives contained different underlying chemical architecture to the query molecules, results indicative of successful scaffold-hopping.Entities:
Mesh：
Substances：
Year: 2009 PMID： 19230731 DOI： 10.1016/j.jmgm.2009.01.003
Source DB: PubMed Journal: J Mol Graph Model ISSN： 1093-3263 Impact factor: 2.518