Navigating structure-activity landscapes. Export

@article{citeulike:4745304, abstract = {The problem of how to explore structure-activity relationships (SARs) systematically is still largely unsolved in medicinal chemistry. Recently, data analysis tools have been introduced to navigate activity landscapes and to assess SARs on a large scale. Initial investigations reveal a surprising heterogeneity among SARs and shed light on the relationship between 'global' and 'local' SAR features. Moreover, insights are provided into the fundamental issue of why modeling tools work well in some cases, but not in others.}, author = {Bajorath, J\"{u}rgen and Peltason, Lisa and Wawer, Mathias and Guha, Rajarshi and Lajiness, Michael S. and Van Drie, John H.}, citeulike-article-id = {4745304}, citeulike-linkout-0 = {http://dx.doi.org/10.1016/j.drudis.2009.04.003}, citeulike-linkout-1 = {http://linkinghub.elsevier.com/retrieve/pii/S1359644609001378}, citeulike-linkout-2 = {http://view.ncbi.nlm.nih.gov/pubmed/19410012}, citeulike-linkout-3 = {http://www.hubmed.org/display.cgi?uids=19410012}, day = {04}, doi = {10.1016/j.drudis.2009.04.003}, issn = {1878-5832}, journal = {Drug discovery today}, keywords = {activity, modeling, quantitative, sar, substructural\_analysis}, month = {July}, number = {13-14}, pages = {698--705}, posted-at = {2009-07-13 09:08:45}, priority = {2}, title = {Navigating structure-activity landscapes.}, url = {http://dx.doi.org/10.1016/j.drudis.2009.04.003}, volume = {14}, year = {2009} }

TY - JOUR ID - citeulike:4745304 L3 - citeulike-article-id:4745304 N2 - The problem of how to explore structure-activity relationships (SARs) systematically is still largely unsolved in medicinal chemistry. Recently, data analysis tools have been introduced to navigate activity landscapes and to assess SARs on a large scale. Initial investigations reveal a surprising heterogeneity among SARs and shed light on the relationship between 'global' and 'local' SAR features. Moreover, insights are provided into the fundamental issue of why modeling tools work well in some cases, but not in others. IS - 13-14 JF - Drug discovery today SN - 1878-5832 EP - 705 TI - Navigating structure-activity landscapes. VL - 14 SP - 698 KW - activity KW - modeling KW - quantitative KW - sar KW - substructural_analysis AU - Bajorath, Jürgen AU - Peltason, Lisa AU - Wawer, Mathias AU - Guha, Rajarshi AU - Lajiness, Michael AU - Van Drie, John PY - 2009/07/04/ UR - http://dx.doi.org/10.1016/j.drudis.2009.04.003 ER -