BEAR, a Novel Virtual Screening Methodology for Drug Discovery ...

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BEAR, a Novel Virtual Screening Methodology for Drug Discovery

Author(s):

Degliesposti, G
(Degliesposti, Gianluca)
1
;
Portioli, C
(Portioli, Corinne)
1
;
Parenti, MD

(Parenti, Marco
Daniele)
1
;
Rastelli, G

(Rastelli, Giulio)
1


Source:
JOURNAL OF BIOMOLECULAR SCREENING


Volume:

16


Issue:

1


Pages:

129
-
133


DOI:

10.1177/1087057110388276


Published:

JAN 2011

Times Cited:

2

(from Web of Science)

Cited References:

14

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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 show
ed 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. (Journal of Biomolecular Screening 2011:12
9
-
133)

Accession Number:

WOS:000286063300014

Document Type:

Article

Language:

English

Author Keywords:

virtual screening; computational chemistry;
chemoinformatics
; drug design; BEAR;
computational chemistry;
chemoinformatics


KeyWords Plus:

BINDING FREE
-
ENERGIES; AUTOMATED PROCEDURE; MOLECULAR DOCKING; MM
-
GBSA; INHIBITORS; PREDICTION; INSIGHTS; PBSA

Reprint Address:

Rastelli, G (reprint author), Univ Modena & Reggio Emilia, Dipartimento Sci Farmaceut, Via
Campi 183, I
-
41125 Modena, Italy.

Addresses:


1. Univ Modena & Reggio Emilia, Dipartimento Sci Farmaceut, I
-
41125 Modena, Italy

E
-
mail Address:

giulio.rastelli@unimore.it


ResearcherID Numbers: [
?

]

[ 1 researcher(s) included this record in their ResearcherID My Publication List. Click to view.

]
Haldoupis, Ioannis


F
-
2332
-
2011

[ View profile
at ResearcherID.com ]


Publisher:

SAGE PUBLICATIONS INC, 2455 TELLER RD, THOUSAND OAKS, CA 91320 USA

Web of Science Categories:

Biochemical Research Methods; Biotechnology & Applied Microbiology; Chemistry,
Analytical

Research Areas:

Biochemistry &
Molecular Biology; Biotechnology & Applied Microbiology; Chemistry

IDS Number:

704OW

ISSN:

1087
-
0571