Comparison of Shape-Matching and Docking as Virtual Screening Tools Export

@article{citeulike:1025393, abstract = {Abstract: Ligand docking is a widely used approach in virtual screening. In recent years a large number of publications have appeared in which docking tools are compared and evaluated for their effectiveness in virtual screening against a wide variety of protein targets. These studies have shown that the effectiveness of docking in virtual screening is highly variable due to a large number of possible confounding factors. Another class of method that has shown promise in virtual screening is the shape-based, ligand-centric approach. Several direct comparisons of docking with the shape-based tool ROCS have been conducted using data sets from some of these recent docking publications. The results show that a shape-based, ligand-centric approach is more consistent than, and often superior to, the protein-centric approach taken by docking.}, address = {OpenEye Scientific Software, 3600 Cerrillos Road, Suite 1107, Santa Fe, New Mexico 87507}, author = {Hawkins, P. C. D. and Skillman, A. G. and Nicholls, A.}, citeulike-article-id = {1025393}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/jm0603365}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/jm0603365}, citeulike-linkout-2 = {http://view.ncbi.nlm.nih.gov/pubmed/17201411}, citeulike-linkout-3 = {http://www.hubmed.org/display.cgi?uids=17201411}, day = {11}, doi = {10.1021/jm0603365}, journal = {J. Med. Chem.}, keywords = {comparison, docking, similarity}, month = {January}, number = {1}, pages = {74--82}, posted-at = {2008-01-21 14:10:16}, priority = {2}, title = {Comparison of Shape-Matching and Docking as Virtual Screening Tools}, url = {http://dx.doi.org/10.1021/jm0603365}, volume = {50}, year = {2007} }

TY - JOUR ID - citeulike:1025393 L3 - citeulike-article-id:1025393 N2 - Abstract: Ligand docking is a widely used approach in virtual screening. In recent years a large number of publications have appeared in which docking tools are compared and evaluated for their effectiveness in virtual screening against a wide variety of protein targets. These studies have shown that the effectiveness of docking in virtual screening is highly variable due to a large number of possible confounding factors. Another class of method that has shown promise in virtual screening is the shape-based, ligand-centric approach. Several direct comparisons of docking with the shape-based tool ROCS have been conducted using data sets from some of these recent docking publications. The results show that a shape-based, ligand-centric approach is more consistent than, and often superior to, the protein-centric approach taken by docking. IS - 1 JF - J. Med. Chem. AD - OpenEye Scientific Software, 3600 Cerrillos Road, Suite 1107, Santa Fe, New Mexico 87507 EP - 82 TI - Comparison of Shape-Matching and Docking as Virtual Screening Tools VL - 50 SP - 74 KW - comparison KW - docking KW - similarity AU - Hawkins, PCD AU - Skillman, AG AU - Nicholls, A PY - 2007/01/11/ UR - http://dx.doi.org/10.1021/jm0603365 ER -