Navigating structure-activity landscapes.
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.
Bajorath
Jürgen
J
Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, D-53113 Bonn, Germany. bajorath@bit.uni-bonn.de
Peltason
Lisa
L
Wawer
Mathias
M
Guha
Rajarshi
R
Lajiness
Michael S
MS
Van Drie
John H
JH
D000818:Animals; D002626:Chemistry, Pharmaceutical / Q000379:methods; D006801:Humans; D008956:Models, Chemical; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D013329:Structure-Activity Relationship
D004364:Pharmaceutical Preparations