ArticleRSC medicinal chemistry2020
Introducing a new category of activity cliffs combining different compound similarity criteria.
Article in RSC medicinal chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
6 citing papers in PubMed.
- PAD4-DB: A Curated Structure-Activity Resource Reveals Hub-Organized Activity Cliffs and Scaffold-Dependent SAR Ruggedness in PAD4 Inhibitors.International journal of molecular sciences · 2026Article
- Exposing the Limitations of Molecular Machine Learning with Activity Cliffs.Journal of chemical information and modeling · 2022Article
- Implications of Additivity and Nonadditivity for Machine Learning and Deep Learning Models in Drug Design.ACS omega · 2022Article
- Nonadditivity in public and inhouse data: implications for drug design.Journal of cheminformatics · 2021Article
- Advances in exploring activity cliffs.Journal of computer-aided molecular design · 2020Article
- Increasing the public activity cliff knowledge base with new categories of activity cliffs.Future science OA · 2020Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Activity cliffs (ACs) are pairs of structurally similar or analogous active compounds with large differences in potency against the same target. For identifying and analyzing ACs, similarity and potency difference criteria must be determined and consistently applied. This can be done in various ways, leading to different types of ACs. In this work, we introduce a new category of ACs by combining different similarity criteria, including the formation of matched molecular pairs and structural isomer relationships. A systematic computational search identified such ACs in compounds with activity against a variety of targets. In addition to other ACs exclusively formed by structural isomers, the newly introduced category of ACs is rich in structure-activity relationship (SAR) information, straightforward to interpret from a chemical perspective, and further extends the current spectrum of ACs.
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.