BEAR (binding estimation after refinement) is a new virtual screening technology based on the conformational refinement of docking poses through molecular dynamics and prediction of binding free energies using accurate scoring functions. Here, the authors report the results of an extensive benchmark of the BEAR performance in identifying a smaller subset of known inhibitors seeded in a large (1.5 million) database of compounds. BEAR performance proved strikingly better if compared with standard docking screening methods. The validations performed so far showed that BEAR is a reliable tool for drug discovery. It is fast, modular, and automated, and it can be applied to virtual screenings against any biological target with known structure and any database of compounds.

BEAR, a novel virtual screening methodology for drug discovery / Degliesposti, Gianluca; C., Portioli; Parenti, Marco Daniele; Rastelli, Giulio. - In: JOURNAL OF BIOMOLECULAR SCREENING. - ISSN 1087-0571. - STAMPA. - 16:1(2011), pp. 129-133. [10.1177/1087057110388276]

BEAR, a novel virtual screening methodology for drug discovery

DEGLIESPOSTI, Gianluca;PARENTI, Marco Daniele;RASTELLI, Giulio
2011

Abstract

BEAR (binding estimation after refinement) is a new virtual screening technology based on the conformational refinement of docking poses through molecular dynamics and prediction of binding free energies using accurate scoring functions. Here, the authors report the results of an extensive benchmark of the BEAR performance in identifying a smaller subset of known inhibitors seeded in a large (1.5 million) database of compounds. BEAR performance proved strikingly better if compared with standard docking screening methods. The validations performed so far showed that BEAR is a reliable tool for drug discovery. It is fast, modular, and automated, and it can be applied to virtual screenings against any biological target with known structure and any database of compounds.
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BEAR, a novel virtual screening methodology for drug discovery / Degliesposti, Gianluca; C., Portioli; Parenti, Marco Daniele; Rastelli, Giulio. - In: JOURNAL OF BIOMOLECULAR SCREENING. - ISSN 1087-0571. - STAMPA. - 16:1(2011), pp. 129-133. [10.1177/1087057110388276]
Degliesposti, Gianluca; C., Portioli; Parenti, Marco Daniele; Rastelli, Giulio
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/684298
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