ArticleJournal of chemical information and modeling2021
Improving Measures of Chemical Structural Similarity Using Machine Learning on Chemical-Genetic Interactions.
Article in Journal of chemical information and modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
What it found
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Who cites it
14 citing papers in PubMed.
- Off-Target Activation of CatSper Limits the Utility of a Novel Small Molecule Slo3 Inhibitor and its Derivatives in Human Sperm.ACS pharmacology & translational science · 2026Article
- New hit compounds againstAntimicrobial agents and chemotherapy · 2026Article
- Measurable Feature Prediction for Estimating Chemical Space Coverage in LC-ESI-HRMS Nontargeted Analysis.Analytical chemistry · 2026Article
- Optimizing skin sensitization prediction across activity cliffs: a comparative analysis of K-nearest neighbours vs random Forest.Frontiers in toxicology · 2026Article
- The Evolution of Machine Learning in Medicinal Chemistry: A Comprehensive Bibliometric Analysis.Current neuropharmacology · 2026Review
- Uncovering molecular determinants of potency and binding affinity in hit compounds targeting FGF14/Nav1.6 complex.Journal of cheminformatics · 2025Article
- A Novel Chemical-Space-Dependent Strategy for Compound Selection in Non-target LC-HRMS Method Development Using Physicochemical and Structural Data.Environmental science & technology letters · 2025Article
- Cheminformatics Approaches to the Analysis of Additives for Sustainable Polymeric Materials.Polymers · 2025Article
- Article
- Entangled fingerprints for quantum-encoded chemoinformatics: quantum circuits for molecular similarity in the noisy era.Frontiers in chemistry · 2025Article
- Beyond Tanimoto: a learned bioactivity similarity index enhances ligand discovery.Frontiers in bioinformatics · 2025Article
- iSIM: instant similarity.Digital discovery · 2024Article
- Open-Source Machine Learning in Computational Chemistry.Journal of chemical information and modeling · 2023Review
- Good practices and recommendations for using and benchmarking computational metabolomics metabolite annotation tools.Metabolomics : Official journal of the Metabolomic Society · 2022Review
Corrections and comments
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Authors and funding
12 authors.
Funding
Abstract
A common strategy for identifying molecules likely to possess a desired biological activity is to search large databases of compounds for high structural similarity to a query molecule that demonstrates this activity, under the assumption that structural similarity is predictive of similar biological activity. However, efforts to systematically benchmark the diverse array of available molecular fingerprints and similarity coefficients have been limited by a lack of large-scale datasets that reflect biological similarities of compounds. To elucidate the relative performance of these alternatives, we systematically benchmarked 11 different molecular fingerprint encodings, each combined with 13 different similarity coefficients, using a large set of chemical-genetic interaction data from the yeast
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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.