ArticleMolecular diversity2015
Activity cliffs and activity cliff generators based on chemotype-related activity landscapes.
Article in Molecular diversity, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
12 citing papers in PubMed.
- ACES-GNN: can graph neural network learn to explain activity cliffs?Digital discovery · 2025Article
- Multi-channel learning for integrating structural hierarchies into context-dependent molecular representation.Nature communications · 2025Article
- Can Pretrained Models Really Learn Better Molecular Representations for AI-Aided Drug Discovery?Journal of chemical information and modeling · 2024Article
- Synthesis, Antiprotozoal Activity, and Cheminformatic Analysis of 2-Phenyl-2Molecules (Basel, Switzerland) · 2021Article
- Advances in exploring activity cliffs.Journal of computer-aided molecular design · 2020Article
- Transitioning the Generalised Read-Across approach (GenRA) to quantitative predictions: A case study using acute oral toxicity data.Computational toxicology (Amsterdam, Netherlands) · 2019Article
- Evolving Concept of Activity Cliffs.ACS omega · 2019Review
- Activity Landscape and Molecular Modeling to Explore the SAR of Dual Epigenetic Inhibitors: A Focus on G9a and DNMT1.Molecules (Basel, Switzerland) · 2018Article
- Article
- Synthesis and Biological Evaluation of 2H-Indazole Derivatives: Towards Antimicrobial and Anti-Inflammatory Dual Agents.Molecules (Basel, Switzerland) · 2017Article
- Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis.Chemical science · 2017Article
- Cheminformatics analysis of the AR agonist and antagonist datasets in PubChem.Journal of cheminformatics · 2016Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Activity cliffs have large impact in drug discovery; therefore, their detection and quantification are of major importance. This work introduces the metric activity cliff enrichment factor and expands the previously reported activity cliff generator concept by adding chemotype information to representations of the activity landscape. To exemplify these concepts, three molecular databases with multiple biological activities were characterized. Compounds in each database were grouped into chemotype classes. Then, pairwise comparisons of structure similarities and activity differences were calculated for each compound and used to construct chemotype-based structure-activity similarity (SAS) maps. Different landscape distributions among four major regions of the SAS maps were observed for different subsets of molecules grouped in chemotypes. Based on this observation, the activity cliff enrichment factor was calculated to numerically detect chemotypes enriched in activity cliffs. Several chemotype classes were detected having major proportion of activity cliffs than the entire database. In addition, some chemotype classes comprising compounds with smooth structure activity relationships (SAR) were detected. Finally, the activity cliff generator concept was applied to compounds grouped in chemotypes to extract valuable SAR information.
Indexed as
Identifiers
26150300What OpenQuestion holds
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.