Monitoring global growth of activity cliff information over time and assessing activity cliff frequencies and distributions

Future Medicinal Chemistry
Dagmar Stumpfe, Jürgen Bajorath

Abstract

Activity cliffs (ACs) are formed by structurally analogous compounds with large potency variations. In medicinal chemistry, ACs are focal points of structure-activity relationship (SAR) analysis and typically studied on the basis of individual compound series. ACs have been investigated on a large scale by analyzing active compounds from medicinal chemistry sources covering current pharmaceutical targets. Growth in AC populations has been determined and AC distributions have been analyzed. Over the past few years, the number of available ACs has essentially doubled, which substantially expands the knowledge base for SAR exploration. However, the AC frequency, target distribution, and proportion of AC compounds have remained constant, thus providing a consistent picture of AC formation across bioactive compounds.

References

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Jan 13, 2012·Journal of Medicinal Chemistry·Dagmar Stumpfe, Jürgen Bajorath
Mar 17, 2012·Nature Protocols·Nadezhda T DonchevaMario Albrecht
Apr 12, 2012·Journal of Chemical Information and Modeling·Xiaoying HuJürgen Bajorath
Aug 8, 2012·Journal of Chemical Information and Modeling·Dagmar Stumpfe, Jürgen Bajorath
Aug 29, 2013·Journal of Medicinal Chemistry·Dagmar StumpfeJürgen Bajorath
Jan 21, 2014·Journal of Chemical Information and Modeling·Dagmar StumpfeJürgen Bajorath
Feb 21, 2014·F1000Research·Ye HuJürgen Bajorath
Oct 6, 2014·European Journal of Medicinal Chemistry·Dilyana Dimova, Jürgen Bajorath

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Citations

Aug 6, 2016·Molecular Informatics·Dilyana Dimova, Jürgen Bajorath
May 6, 2020·Journal of Computer-aided Molecular Design·Dagmar StumpfeJürgen Bajorath
Jan 23, 2021·RSC Medicinal Chemistry·Huabin Hu, Jürgen Bajorath
Sep 19, 2019·ACS Omega·Dagmar StumpfeJürgen Bajorath

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Software Mentioned

ChEMBL
MMP
Cliff
Cytoscape NetworkAnalyzer

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