Novel technologies for virtual screening Export

@article{LengauerLRZ04, abstract = {There are several methods for virtual screening of databases of small organic compounds to find tight binders to a given protein target. Recent reviews in Drug Discovery Today have concentrated on screening by docking and by pharmacophore searching. Here, we complement these reviews by focusing on virtual screening methods that are based on analyzing ligand similarity on a structural level. Specifically, we concentrate on methods that exploit structural properties of the complete ligand molecules, as opposed to using just partial structural templates, such as pharmacophores. The in silico procedure of virtual screening (VS) and its relationship to the experimental procedure, HTS, is discussed, new developments in the field are summarized and perspectives on future research are offered.}, address = {Max-Planck Institute for Informatics, Stuhlsatzenhausweg 85, 66123 Saarbr\"{u}cken, Germany. lengauer@mpi-sb.mpg.de}, author = {Lengauer, T.}, citeulike-article-id = {215772}, citeulike-linkout-0 = {http://dx.doi.org/10.1016/S1359-6446(04)02939-3}, citeulike-linkout-1 = {http://linkinghub.elsevier.com/retrieve/pii/S1359-6446(04)02939-3}, citeulike-linkout-2 = {http://view.ncbi.nlm.nih.gov/pubmed/14761803}, citeulike-linkout-3 = {http://www.hubmed.org/display.cgi?uids=14761803}, citeulike-linkout-4 = {http://www.sciencedirect.com/science/article/B6T64-4BK1J92-D/2/6c57b5af50d0c6d556b909db3453caff}, day = {1}, doi = {10.1016/S1359-6446(04)02939-3}, issn = {13596446}, journal = {Drug Discovery Today}, keywords = {hts, screening, virtual}, month = {January}, number = {1}, pages = {27--34}, posted-at = {2008-11-21 10:31:39}, priority = {2}, title = {Novel technologies for virtual screening}, url = {http://dx.doi.org/10.1016/S1359-6446(04)02939-3}, volume = {9}, year = {2004} }

TY - JOUR ID - LengauerLRZ04 L3 - citeulike-article-id:215772 N2 - There are several methods for virtual screening of databases of small organic compounds to find tight binders to a given protein target. Recent reviews in Drug Discovery Today have concentrated on screening by docking and by pharmacophore searching. Here, we complement these reviews by focusing on virtual screening methods that are based on analyzing ligand similarity on a structural level. Specifically, we concentrate on methods that exploit structural properties of the complete ligand molecules, as opposed to using just partial structural templates, such as pharmacophores. The in silico procedure of virtual screening (VS) and its relationship to the experimental procedure, HTS, is discussed, new developments in the field are summarized and perspectives on future research are offered. IS - 1 JF - Drug Discovery Today SN - 13596446 AD - Max-Planck Institute for Informatics, Stuhlsatzenhausweg 85, 66123 Saarbrücken, Germany. lengauer@mpi-sb.mpg.de EP - 34 TI - Novel technologies for virtual screening VL - 9 SP - 27 KW - hts KW - screening KW - virtual AU - Lengauer, T PY - 2004/01/01/ UR - http://dx.doi.org/10.1016/S1359-6446(04)02939-3 ER -