BEAR, a Molecular Docking Refinement and Rescoring Method - Computational Molecular Bioscience

CMB > Vol.3 No.2, June 2013

Computational Molecular Bioscience

Volume 3, Issue 2 (June 2013)

ISSN Print: 2165-3445 ISSN Online: 2165-3453

Google-based Impact Factor: 1.76 Citations

BEAR, a Molecular Docking Refinement and Rescoring Method ()

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Download as PDF (Size: 215KB) PP. 27-31

DOI: 10.4236/cmb.2013.32004 5,285 Downloads 9,663 Views Citations

Author(s)

Andrew Anighoro, Giulio Rastelli

Affiliation(s)

Dipartimento di Scienze della Vita, Università di Modena e Reggio Emilia, Modena, Italy.

ABSTRACT

BEAR (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 also been validated in the emerging field of G-protein coupled receptors structure based virtual screening.

KEYWORDS

Virtual Screening; Bear; Structure-Based Drug Design

Share and Cite:

Anighoro, A. and Rastelli, G. (2013) BEAR, a Molecular Docking Refinement and Rescoring Method. Computational Molecular Bioscience, 3, 27-31. doi: 10.4236/cmb.2013.32004.

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