title: Navigating structure-activity landscapes.
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.
authors.affiliation: 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
authors.forename: Jürgen
authors.initials: J
authors.lastname: Bajorath
authors.forename: Lisa
authors.initials: L
authors.lastname: Peltason
authors.forename: Mathias
authors.initials: M
authors.lastname: Wawer
authors.forename: Rajarshi
authors.initials: R
authors.lastname: Guha
authors.forename: Michael S
authors.initials: MS
authors.lastname: Lajiness
authors.forename: John H
authors.initials: JH
authors.lastname: Van Drie
mesh_terms: D000818:Animals; D002626:Chemistry, Pharmaceutical / Q000379:methods; D006801:Humans; D008956:Models, Chemical; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D013329:Structure-Activity Relationship
chemical_list: D004364:Pharmaceutical Preparations