Progressive Docking: A Hybrid QSAR/Docking Approach for Accelerating In Silico High Throughput Screening. Export

@article{citeulike:986211, abstract = {A combination of protein-ligand docking and ligand-based QSAR approaches has been elaborated, aiming to speed-up the process of virtual screening. In particular, this approach utilizes docking scores generated for already processed compounds to build predictive QSAR models that, in turn, assess hypothetical target binding affinities for yet undocked entries. The "progressive docking" has been tested on drug-like substances from the NCI database that have been docked into several unrelated targets, including human sex hormone binding globulin (SHBG), carbonic anhydrase, corticosteroid-binding globulin, SARS 3C-like protease, and HIV1 reverse transcriptase. We demonstrate that progressive docking can reduce the amount of computations 1.2- to 2.6-fold (when compared to traditional docking), while maintaining 80-99\% hit recovery rates. This progressive-docking procedure, therefore, substantially accelerates high throughput screening, especially when using high accuracy (slower) docking approaches and large-sized datasets, and has allowed us to identify several novel potent nonsteroidal SHBG ligands.}, address = {Canada's Michael Smith Genome Sciences Centre, British Columbia Cancer Agency, 675 West 10th Avenue, Vancouver, British Columbia, V5Z 1L3, Department of Obstetrics and Gynecology, Child and Family Research Institute, University of British Columbia, and Division of Infectious Diseases, Faculty of Medicine, University of British Columbia, Vancouver, British Columbia V5Z 3J5.}, author = {Cherkasov, Artem and Ban, Fuqiang and Li, Yvonne and Fallahi, Magid and Hammond, Geoffrey L.}, citeulike-article-id = {986211}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/jm060961+}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/jm060961+}, citeulike-linkout-2 = {http://view.ncbi.nlm.nih.gov/pubmed/17149875}, citeulike-linkout-3 = {http://www.hubmed.org/display.cgi?uids=17149875}, comment = {QSAR + Docking (glide)}, day = {14}, doi = {10.1021/jm060961+}, issn = {0022-2623}, journal = {J Med Chem}, keywords = {docking, qsar, screening}, month = {December}, number = {25}, pages = {7466--7478}, posted-at = {2007-01-11 19:25:04}, priority = {2}, title = {Progressive Docking: A Hybrid QSAR/Docking Approach for Accelerating In Silico High Throughput Screening.}, url = {http://dx.doi.org/10.1021/jm060961+}, volume = {49}, year = {2006} }

TY - JOUR ID - citeulike:986211 L3 - citeulike-article-id:986211 N2 - A combination of protein-ligand docking and ligand-based QSAR approaches has been elaborated, aiming to speed-up the process of virtual screening. In particular, this approach utilizes docking scores generated for already processed compounds to build predictive QSAR models that, in turn, assess hypothetical target binding affinities for yet undocked entries. The "progressive docking" has been tested on drug-like substances from the NCI database that have been docked into several unrelated targets, including human sex hormone binding globulin (SHBG), carbonic anhydrase, corticosteroid-binding globulin, SARS 3C-like protease, and HIV1 reverse transcriptase. We demonstrate that progressive docking can reduce the amount of computations 1.2- to 2.6-fold (when compared to traditional docking), while maintaining 80-99% hit recovery rates. This progressive-docking procedure, therefore, substantially accelerates high throughput screening, especially when using high accuracy (slower) docking approaches and large-sized datasets, and has allowed us to identify several novel potent nonsteroidal SHBG ligands. IS - 25 JF - J Med Chem SN - 0022-2623 AD - Canada's Michael Smith Genome Sciences Centre, British Columbia Cancer Agency, 675 West 10th Avenue, Vancouver, British Columbia, V5Z 1L3, Department of Obstetrics and Gynecology, Child and Family Research Institute, University of British Columbia, and Division of Infectious Diseases, Faculty of Medicine, University of British Columbia, Vancouver, British Columbia V5Z 3J5. EP - 7478 TI - Progressive Docking: A Hybrid QSAR/Docking Approach for Accelerating In Silico High Throughput Screening. VL - 49 SP - 7466 KW - docking KW - qsar KW - screening N1 - QSAR + Docking (glide) AU - Cherkasov, Artem AU - Ban, Fuqiang AU - Li, Yvonne AU - Fallahi, Magid AU - Hammond, Geoffrey PY - 2006/12/14/ UR - http://dx.doi.org/10.1021/jm060961+ ER -