Navigating structure-activity landscapes.

Drug Discov Today
Authors
Keywords
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.

Year of Publication
2009
Journal
Drug Discov Today
Volume
14
Issue
13-14
Pages
698-705
Date Published
2009 Jul
ISSN
1878-5832
DOI
10.1016/j.drudis.2009.04.003
PubMed ID
19410012
Links