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A Comparison of Ligand Based Virtual Screening Methods and Application to Corticotropin Releasing Factor 1 Receptor

Citation: 

G. Tresadern, D. Bemporad and T. Howe, "A Comparison of Ligand Based Virtual Screening Methods and Application to Corticotropin Releasing Factor 1 Receptor", J. Mol. Graph. and Model., 2009, 27 (8), pp 860-870

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.