Advancing the activity cliff concept [v1; ref status: indexed, http://f1000r.es/1wf]
The activity cliff concept has experienced increasing interest in medicinal chemistry and chemoinformatics. Activity cliffs have originally been defined as pairs of structurally similar compounds that are active against the same target but have a large difference in potency. Activity cliffs are rele...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
F1000 Research Ltd
2013-09-01
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| Series: | F1000Research |
| Subjects: | |
| Online Access: | http://f1000research.com/articles/2-199/v1 |
| Summary: | The activity cliff concept has experienced increasing interest in medicinal chemistry and chemoinformatics. Activity cliffs have originally been defined as pairs of structurally similar compounds that are active against the same target but have a large difference in potency. Activity cliffs are relevant for structure-activity relationship (SAR) analysis and compound optimization because small chemical modifications can be deduced from cliffs that result in large-magnitude changes in potency. In addition to studying activity cliffs on the basis of individual compounds series, they can be systematically identified through mining of compound activity data. This commentary aims to provide a concise yet detailed picture of our current understanding of activity cliffs. It is also meant to introduce the further refined activity cliff concept to a general audience in drug development. |
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| ISSN: | 2046-1402 |