Critical assessment of the automated AutoDock as a new docking tool for virtual screening. Export

@article{citeulike:863427, abstract = {A major problem in virtual screening concerns the accuracy of the binding free energy between a target protein and a putative ligand. Here we report an example supporting the outperformance of the AutoDock scoring function in virtual screening in comparison to the other popular docking programs. The original AutoDock program is in itself inefficient to be used in virtual screening because the grids of interaction energy have to be calculated for each putative ligand in chemical database. However, the automation of the AutoDock program with the potential grids defined in common for all putative ligands leads to more than twofold increase in the speed of virtual database screening. The utility of the automated AutoDock in virtual screening is further demonstrated by identifying the actual inhibitors of various target enzymes in chemical databases with accuracy higher than the other docking tools including DOCK and FlexX. These results exemplify the usefulness of the automated AutoDock as a new promising tool in structure-based virtual screening. Proteins 2006. (c) 2006 Wiley-Liss, Inc.}, address = {Department of Bioscience and Biotechnology, Sejong University, Seoul 143--------/747, Korea.}, author = {Park, Hwangseo and Lee, Jinuk and Lee, Sangyoub}, citeulike-article-id = {863427}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/prot.21183}, citeulike-linkout-1 = {http://view.ncbi.nlm.nih.gov/pubmed/16988956}, citeulike-linkout-2 = {http://www.hubmed.org/display.cgi?uids=16988956}, day = {20}, doi = {10.1002/prot.21183}, issn = {1097-0134}, journal = {Proteins}, keywords = {autodock, docking, screening}, month = {September}, posted-at = {2006-09-23 15:48:25}, priority = {2}, title = {Critical assessment of the automated AutoDock as a new docking tool for virtual screening.}, url = {http://dx.doi.org/10.1002/prot.21183}, year = {2006} }

TY - JOUR ID - citeulike:863427 L3 - citeulike-article-id:863427 N2 - A major problem in virtual screening concerns the accuracy of the binding free energy between a target protein and a putative ligand. Here we report an example supporting the outperformance of the AutoDock scoring function in virtual screening in comparison to the other popular docking programs. The original AutoDock program is in itself inefficient to be used in virtual screening because the grids of interaction energy have to be calculated for each putative ligand in chemical database. However, the automation of the AutoDock program with the potential grids defined in common for all putative ligands leads to more than twofold increase in the speed of virtual database screening. The utility of the automated AutoDock in virtual screening is further demonstrated by identifying the actual inhibitors of various target enzymes in chemical databases with accuracy higher than the other docking tools including DOCK and FlexX. These results exemplify the usefulness of the automated AutoDock as a new promising tool in structure-based virtual screening. Proteins 2006. (c) 2006 Wiley-Liss, Inc. JF - Proteins SN - 1097-0134 AD - Department of Bioscience and Biotechnology, Sejong University, Seoul 143--------/747, Korea. TI - Critical assessment of the automated AutoDock as a new docking tool for virtual screening. KW - autodock KW - docking KW - screening AU - Park, Hwangseo AU - Lee, Jinuk AU - Lee, Sangyoub PY - 2006/09/20/ UR - http://dx.doi.org/10.1002/prot.21183 ER -