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: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
F1000 Research Ltd
2013-09-01
|
| Series: | F1000Research |
| Subjects: | |
| Online Access: | http://f1000research.com/articles/2-199/v1 |
| _version_ | 1819289437527343104 |
|---|---|
| author | Ye Hu Dagmar Stumpfe Jürgen Bajorath |
| author_facet | Ye Hu Dagmar Stumpfe Jürgen Bajorath |
| author_sort | Ye Hu |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-24T03:06:50Z |
| format | Article |
| id | doaj.art-baefd525b2fd4d5f9f2f245c61b46bf9 |
| institution | Directory Open Access Journal |
| issn | 2046-1402 |
| language | English |
| last_indexed | 2024-12-24T03:06:50Z |
| publishDate | 2013-09-01 |
| publisher | F1000 Research Ltd |
| record_format | Article |
| series | F1000Research |
| spelling | doaj.art-baefd525b2fd4d5f9f2f245c61b46bf92022-12-21T17:17:59ZengF1000 Research LtdF1000Research2046-14022013-09-01210.12688/f1000research.2-199.v12463Advancing the activity cliff concept [v1; ref status: indexed, http://f1000r.es/1wf]Ye Hu0Dagmar Stumpfe1Jürgen Bajorath2Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, D-53113, GermanyDepartment of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, D-53113, GermanyDepartment of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, D-53113, GermanyThe 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.http://f1000research.com/articles/2-199/v1Drug Discovery & DesignMacromolecular ChemistryPharmacogenomicsPharmacokinetics & Drug DeliverySmall Molecule Chemistry |
| spellingShingle | Ye Hu Dagmar Stumpfe Jürgen Bajorath Advancing the activity cliff concept [v1; ref status: indexed, http://f1000r.es/1wf] F1000Research Drug Discovery & Design Macromolecular Chemistry Pharmacogenomics Pharmacokinetics & Drug Delivery Small Molecule Chemistry |
| title | Advancing the activity cliff concept [v1; ref status: indexed, http://f1000r.es/1wf] |
| title_full | Advancing the activity cliff concept [v1; ref status: indexed, http://f1000r.es/1wf] |
| title_fullStr | Advancing the activity cliff concept [v1; ref status: indexed, http://f1000r.es/1wf] |
| title_full_unstemmed | Advancing the activity cliff concept [v1; ref status: indexed, http://f1000r.es/1wf] |
| title_short | Advancing the activity cliff concept [v1; ref status: indexed, http://f1000r.es/1wf] |
| title_sort | advancing the activity cliff concept v1 ref status indexed http f1000r es 1wf |
| topic | Drug Discovery & Design Macromolecular Chemistry Pharmacogenomics Pharmacokinetics & Drug Delivery Small Molecule Chemistry |
| url | http://f1000research.com/articles/2-199/v1 |
| work_keys_str_mv | AT yehu advancingtheactivitycliffconceptv1refstatusindexedhttpf1000res1wf AT dagmarstumpfe advancingtheactivitycliffconceptv1refstatusindexedhttpf1000res1wf AT jurgenbajorath advancingtheactivitycliffconceptv1refstatusindexedhttpf1000res1wf |