A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor
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 t...
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| Veröffentlicht in: | Journal of molecular graphics & modelling 2009-06, Vol.27 (8), p.860-870 |
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| container_title | Journal of molecular graphics & modelling |
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| creator | Tresadern, Gary Bemporad, Daniele Howe, Trevor |
| description | 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. |
| doi_str_mv | 10.1016/j.jmgm.2009.01.003 |
| format | Article |
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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. 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| identifier | ISSN: 1093-3263 |
| ispartof | Journal of molecular graphics & modelling, 2009-06, Vol.27 (8), p.860-870 |
| issn | 1093-3263 1873-4243 |
| language | eng |
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| source | MEDLINE; Elsevier ScienceDirect Journals Complete |
| subjects | Aminopyridines - chemistry Computer Simulation Corticotropin releasing factor CRF1 CRH1 Ligand based virtual screening Models, Molecular Molecular Structure Pyridines - chemistry Pyrimidines - chemistry Pyrroles - chemistry Receptors, Corticotropin-Releasing Hormone - antagonists & inhibitors Scaffold-hopping |
| title | A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor |
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