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 he...

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Bibliographic Details
Published in:Drug discovery today 2009-07, Vol.14 (13), p.698-705
Main Authors: Bajorath, Jürgen, Peltason, Lisa, Wawer, Mathias, Guha, Rajarshi, Lajiness, Michael S., Van Drie, John H.
Format: Article
Language:English
Subjects:
Animals
Chemistry, Pharmaceutical - methods
Humans
Models, Chemical
Pharmaceutical Preparations - chemistry
Structure-Activity Relationship
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Summary: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.
ISSN:1359-6446
1878-5832
DOI:10.1016/j.drudis.2009.04.003