ArticleJournal of cheminformatics2021
Analysis of the effects of related fingerprints on molecular similarity using an eigenvalue entropy approach.
Article in Journal of cheminformatics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 34 papers.
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Who cites it
34 citing papers in PubMed.
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- MSI: A Mahalanobis-Based Molecular Similarity Index for High-Dimensional Embeddings.Molecular informatics · 2026Article
- Molecular active learning approaches for predicting skin cytotoxicity.Molecular diversity · 2026Article
- Machine Learning-Assisted Discovery of Chiral Azobenzene Dopants for Liquid Crystals.ACS omega · 2026Article
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- RLASON-CDR: a reinforcement learning-driven adaptive synergistic optimization network for cancer drug response prediction.Briefings in bioinformatics · 2026Article
- Machine Learning and Virtual Screening Methods to Discover Potential Cyclin-Dependent Kinase 2 (CDK2) Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2026Article
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- ChronicDPipredictor: an interpretable deep learning framework for chemical chronic and subchronic toxicity assessment.Molecular diversity · 2026Article
- Collision-free morgan fingerprints: a principled approach to enhance machine learning performance and interpretability in chemistry.Journal of cheminformatics · 2026Article
- In Silico Identification of Natural SIRT1 Inhibitors through Molecular Docking, Dynamics Simulation, and MM/PBSA.Cell biochemistry and biophysics · 2026Article
- scXDR: drug response prediction across single-cell datasets via heterogeneous network transfer learning.Communications biology · 2026Article
- Optimizing skin sensitization prediction across activity cliffs: a comparative analysis of K-nearest neighbours vs random Forest.Frontiers in toxicology · 2026Article
- CaliciBoost: Performance-driven evaluation of molecular representations for caco-2 permeability prediction.Journal of cheminformatics · 2025Article
- Benchmarking Molecular Mutation Operators for Evolutionary Drug Design.International journal of molecular sciences · 2025Article
- Under-reporting potential of inoxidizable nitrogenous organic compounds in assessing organic pollution of waters: Underlying mechanisms.Fundamental research · 2025Article
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2 authors.
Funding
Abstract
Two-dimensional (2D) chemical fingerprints are widely used as binary features for the quantification of structural similarity of chemical compounds, which is an important step in similarity-based virtual screening (VS). Here, using an eigenvalue-based entropy approach, we identified 2D fingerprints with little to no contribution to shaping the eigenvalue distribution of the feature matrix as related ones and examined the degree to which these related 2D fingerprints influenced molecular similarity scores calculated with the Tanimoto coefficient. Our analysis identified many related fingerprints in publicly available fingerprint schemes and showed that their presence in the feature set could have substantial effects on the similarity scores and bias the outcome of molecular similarity analysis. Our results have implication in the optimal selection of 2D fingerprints for compound similarity analysis and the identification of potential hits for compounds with target biological activity in VS.
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