Docking and scoring in virtual screening for drug discovery: methods and applications. Export

@article{citeulike:151765, abstract = {Computational approaches that 'dock' small molecules into the structures of macromolecular targets and 'score' their potential complementarity to binding sites are widely used in hit identification and lead optimization. Indeed, there are now a number of drugs whose development was heavily influenced by or based on structure-based design and screening strategies, such as HIV protease inhibitors. Nevertheless, there remain significant challenges in the application of these approaches, in particular in relation to current scoring schemes. Here, we review key concepts and specific features of small-molecule-protein docking methods, highlight selected applications and discuss recent advances that aim to address the acknowledged limitations of established approaches.}, address = {Department of Computer-Aided Drug Discovery, Albany Molecular Research, Inc., 21 Corporate Circle, Albany, New York 12212-5098, USA.}, author = {Kitchen, D. B. and Decornez, H. and Furr, J. R. and Bajorath, J.}, citeulike-article-id = {151765}, citeulike-linkout-0 = {http://dx.doi.org/10.1038/nrd1549}, citeulike-linkout-1 = {http://view.ncbi.nlm.nih.gov/pubmed/15520816}, citeulike-linkout-2 = {http://www.hubmed.org/display.cgi?uids=15520816}, doi = {10.1038/nrd1549}, issn = {1474-1776}, journal = {Nat Rev Drug Discov}, keywords = {docking, scoring, virtual\_screening}, month = {November}, number = {11}, pages = {935--949}, posted-at = {2008-12-21 13:02:09}, priority = {2}, title = {Docking and scoring in virtual screening for drug discovery: methods and applications.}, url = {http://dx.doi.org/10.1038/nrd1549}, volume = {3}, year = {2004} }

TY - JOUR ID - citeulike:151765 L3 - citeulike-article-id:151765 N2 - Computational approaches that 'dock' small molecules into the structures of macromolecular targets and 'score' their potential complementarity to binding sites are widely used in hit identification and lead optimization. Indeed, there are now a number of drugs whose development was heavily influenced by or based on structure-based design and screening strategies, such as HIV protease inhibitors. Nevertheless, there remain significant challenges in the application of these approaches, in particular in relation to current scoring schemes. Here, we review key concepts and specific features of small-molecule-protein docking methods, highlight selected applications and discuss recent advances that aim to address the acknowledged limitations of established approaches. IS - 11 JF - Nat Rev Drug Discov SN - 1474-1776 AD - Department of Computer-Aided Drug Discovery, Albany Molecular Research, Inc., 21 Corporate Circle, Albany, New York 12212-5098, USA. EP - 949 TI - Docking and scoring in virtual screening for drug discovery: methods and applications. VL - 3 SP - 935 KW - docking KW - scoring KW - virtual_screening AU - Kitchen, DB AU - Decornez, H AU - Furr, JR AU - Bajorath, J PY - 2004/11// UR - http://dx.doi.org/10.1038/nrd1549 ER -