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• W2013043758 startingPage "860" @default.
• W2013043758 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." @default.
• W2013043758 created "2016-06-24" @default.
• W2013043758 creator A5016938818 @default.
• W2013043758 creator A5022201149 @default.
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• W2013043758 date "2009-06-01" @default.
• W2013043758 modified "2023-10-16" @default.
• W2013043758 title "A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor" @default.
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• W2013043758 doi "https://doi.org/10.1016/j.jmgm.2009.01.003" @default.
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