BEAR, a Molecular Docking Refinement and Rescoring Method
نویسندگان
چکیده
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.
منابع مشابه
Binding estimation after refinement, a new automated procedure for the refinement and rescoring of docked ligands in virtual screening.
Binding estimation after refinement (BEAR) is a novel automated computational procedure suitable for correcting and overcoming limitations of docking procedures such as poor scoring function and the generation of unreasonable ligand conformations. BEAR makes use of molecular dynamics simulation followed by MM-PBSA and MM-GBSA binding free energy estimates as tools to refine and rescore the stru...
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