EnglishBEAR (Binding Estimation After Refinement) is a computational method for structure-based virtual screening. It was set up as a post-docking processing tool for the refinement of ligand binding modes predicted by molecular docking programs and the accurate evaluation of free energies of binding. BEAR has been validated in a number of computational drug discovery applications. It performed well in discriminating active ligands with respect to molecular decoys of biological targets belonging to different protein families as well as in discovering biologically active hits. Recently, it has been validated also in the emerging field of G-protein coupled receptors structure based virtual screening.
BEAR, a Molecular Docking Refinement and Rescoring Method / Anighoro, Andrew; Rastelli, Giulio. - In: COMPUTATIONAL MOLECULAR BIOSCIENCE. - ISSN 2165-3445. - STAMPA. - 3:2(2013), pp. 27-31.
| Data di pubblicazione: | 2013 | |
| Data di prima pubblicazione: | giu-2013 | |
| Titolo: | BEAR, a Molecular Docking Refinement and Rescoring Method | |
| Autore/i: | Anighoro, Andrew; Rastelli, Giulio | |
| Autore/i UNIMORE: | ||
| Digital Object Identifier (DOI): | http://dx.doi.org/10.4236/cmb.2013.32004 | |
| Rivista: | ||
| Volume: | 3 | |
| Fascicolo: | 2 | |
| Pagina iniziale: | 27 | |
| Pagina finale: | 31 | |
| Citazione: | BEAR, a Molecular Docking Refinement and Rescoring Method / Anighoro, Andrew; Rastelli, Giulio. - In: COMPUTATIONAL MOLECULAR BIOSCIENCE. - ISSN 2165-3445. - STAMPA. - 3:2(2013), pp. 27-31. | |
| Tipologia | Articolo su rivista |
File in questo prodotto:
| File | Descrizione | Tipologia | |
|---|---|---|---|
| BEAR_Review_CMB_2013_Rastelli.pdf | Versione dell'editore (versione pubblicata) | Open Access Visualizza/Apri |
Pubblicazioni consigliate
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris
Copyright © 2022