CATALOGO DEI PRODOTTI DELLA RICERCA
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EnglishThe method, named BEAR (Binding Estimation After Refinement), is a new automated post-docking procedure based on the conformational refinement of docking poses through molecular dynamics (MD) followed by accurate predictions of protein binding free energies using MM-PBSA and MM-GBSA. BEAR post-processing yielded strikingly better enrichment factors than those obtained with docking, and demonstrated to be a reliable tool for drug discovery. The BEAR scoring functions resulted reliable and able to recognize and to discriminate known ligands among compounds with unknown activity.
http://hdl.handle.net/11562/784372| Titolo: | Improving enrichment and hit rates in virtual screening. |
| Autori interni: | Portioli, Corinne |
| Data di pubblicazione: | 2010 |
| Abstract: | The method, named BEAR (Binding Estimation After Refinement), is a new automated post-docking procedure based on the conformational refinement of docking poses through molecular dynamics (MD) followed by accurate predictions of protein binding free energies using MM-PBSA and MM-GBSA. BEAR post-processing yielded strikingly better enrichment factors than those obtained with docking, and demonstrated to be a reliable tool for drug discovery. The BEAR scoring functions resulted reliable and able to recognize and to discriminate known ligands among compounds with unknown activity. |
| Handle: | http://hdl.handle.net/11562/784372 |
| Appare nelle tipologie: | 04.01 Contributo in atti di convegno |
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