Advancing the activity cliff concept, part II [v1; ref status: indexed, http://f1000r.es/34p]
We present a follow up contribution to further complement a previous commentary on the activity cliff concept and recent advances in activity cliff research. Activity cliffs have originally been defined as pairs of structurally similar compounds that display a large difference in potency against a g...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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F1000 Research Ltd
2014-03-01
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| Series: | F1000Research |
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| Online Access: | http://f1000research.com/articles/3-75/v1 |
| _version_ | 1818042865988665344 |
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| author | Dagmar Stumpfe Antonio de la Vega de León Dilyana Dimova Jürgen Bajorath |
| author_facet | Dagmar Stumpfe Antonio de la Vega de León Dilyana Dimova Jürgen Bajorath |
| author_sort | Dagmar Stumpfe |
| collection | DOAJ |
| description | We present a follow up contribution to further complement a previous commentary on the activity cliff concept and recent advances in activity cliff research. Activity cliffs have originally been defined as pairs of structurally similar compounds that display a large difference in potency against a given target. For medicinal chemistry, activity cliffs are of high interest because structure-activity relationship (SAR) determinants can often be deduced from them. Herein, we present up-to-date results of systematic analyses of the ligand efficiency and lipophilic efficiency relationships between activity cliff-forming compounds, which further increase their attractiveness for the practice of medicinal chemistry. In addition, we summarize the results of a new analysis of coordinated activity cliffs and clusters they form. Taken together, these findings considerably add to our evaluation and current understanding of the activity cliff concept. The results should be viewed in light of the previous commentary article. |
| first_indexed | 2024-12-10T08:53:07Z |
| format | Article |
| id | doaj.art-a2582ad6e91248e98bc7436fed99ad08 |
| institution | Directory Open Access Journal |
| issn | 2046-1402 |
| language | English |
| last_indexed | 2024-12-10T08:53:07Z |
| publishDate | 2014-03-01 |
| publisher | F1000 Research Ltd |
| record_format | Article |
| series | F1000Research |
| spelling | doaj.art-a2582ad6e91248e98bc7436fed99ad082022-12-22T01:55:31ZengF1000 Research LtdF1000Research2046-14022014-03-01310.12688/f1000research.3788.14057Advancing the activity cliff concept, part II [v1; ref status: indexed, http://f1000r.es/34p]Dagmar Stumpfe0Antonio de la Vega de León1Dilyana Dimova2Jürgen Bajorath3Department 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, GermanyDepartment of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, D-53113, GermanyWe present a follow up contribution to further complement a previous commentary on the activity cliff concept and recent advances in activity cliff research. Activity cliffs have originally been defined as pairs of structurally similar compounds that display a large difference in potency against a given target. For medicinal chemistry, activity cliffs are of high interest because structure-activity relationship (SAR) determinants can often be deduced from them. Herein, we present up-to-date results of systematic analyses of the ligand efficiency and lipophilic efficiency relationships between activity cliff-forming compounds, which further increase their attractiveness for the practice of medicinal chemistry. In addition, we summarize the results of a new analysis of coordinated activity cliffs and clusters they form. Taken together, these findings considerably add to our evaluation and current understanding of the activity cliff concept. The results should be viewed in light of the previous commentary article.http://f1000research.com/articles/3-75/v1Drug Discovery & DesignMacromolecular ChemistryMolecular PharmacologyPharmacogenomicsPharmacokinetics & Drug DeliverySmall Molecule Chemistry |
| spellingShingle | Dagmar Stumpfe Antonio de la Vega de León Dilyana Dimova Jürgen Bajorath Advancing the activity cliff concept, part II [v1; ref status: indexed, http://f1000r.es/34p] F1000Research Drug Discovery & Design Macromolecular Chemistry Molecular Pharmacology Pharmacogenomics Pharmacokinetics & Drug Delivery Small Molecule Chemistry |
| title | Advancing the activity cliff concept, part II [v1; ref status: indexed, http://f1000r.es/34p] |
| title_full | Advancing the activity cliff concept, part II [v1; ref status: indexed, http://f1000r.es/34p] |
| title_fullStr | Advancing the activity cliff concept, part II [v1; ref status: indexed, http://f1000r.es/34p] |
| title_full_unstemmed | Advancing the activity cliff concept, part II [v1; ref status: indexed, http://f1000r.es/34p] |
| title_short | Advancing the activity cliff concept, part II [v1; ref status: indexed, http://f1000r.es/34p] |
| title_sort | advancing the activity cliff concept part ii v1 ref status indexed http f1000r es 34p |
| topic | Drug Discovery & Design Macromolecular Chemistry Molecular Pharmacology Pharmacogenomics Pharmacokinetics & Drug Delivery Small Molecule Chemistry |
| url | http://f1000research.com/articles/3-75/v1 |
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