ArticleArtificial intelligence chemistry2024
Molecular similarity: Theory, applications, and perspectives.
Article in Artificial intelligence chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed.
- How effective are contrastive learning-based approaches for activity-cliff prediction?bioRxiv : the preprint server for biology · 2026Article
- MSI: A Mahalanobis-Based Molecular Similarity Index for High-Dimensional Embeddings.Molecular informatics · 2026Article
- Free energy perturbation and machine learning-assisted identification of potential MAP3K8 hit molecules: a comprehensive structure- and ligand-based studies.Molecular diversity · 2026Article
- Lippia grata Schauer: Essential Oil as a Source of the Phytotherapeutic Thymol for the Treatment of Seizures and Anxiety Induced by Alcohol Withdrawal in Adult Zebrafish.Chemistry & biodiversity · 2026Article
- Count your bits: fingerprint benchmarking to assess broad chemical space representation.Journal of cheminformatics · 2026Article
- CRUSH-Cleavage Rules Using SMIRKS Heuristics: an enhanced molecular fragmentation algorithm.Journal of cheminformatics · 2026Article
- Repurposing flufenamic acid as a putative PmrB-directed adjuvant to restore colistin activity inMicrobiology spectrum · 2026Article
- GNN-MA: Soft Molecular Alignment with Cross-Graph Attention for Ligand-Based Virtual Screening.Molecules (Basel, Switzerland) · 2026Article
- Interpretable and Scalable Similarity Metrics for DNA-Encoded Library Design Using Generative Topographic Mapping.Molecular informatics · 2026Article
- Genome mining strategies to unlock the metabolic potential ofFrontiers in microbiology · 2026Article
- DeepTargetClass: a web-based platform for predicting protein target classes of small molecules.Journal of computer-aided molecular design · 2025Article
- Efficiently finding activity cliffs.bioRxiv : the preprint server for biology · 2025Article
- Multi-Objective Drug Molecule Optimization Based on Tanimoto Crowding Distance and Acceptance Probability.Pharmaceuticals (Basel, Switzerland) · 2025Article
- iSIM-Sigma: Efficient Standard Deviation Calculation for Molecular Similarity.Journal of chemical information and modeling · 2025Article
- An evaluation methodology for machine learning-based tandem mass spectra similarity prediction.BMC bioinformatics · 2025Article
- UMAP-based clustering split for rigorous evaluation of AI models for virtual screening on cancer cell lines.Journal of cheminformatics · 2025Article
- Scaffold Hopping from Dehydrozingerone: Design, Synthesis, and Antifungal Activity of Phenoxyltrifluoromethylpyridines.International journal of molecular sciences · 2025Article
- Cheminformatics Approaches to the Analysis of Additives for Sustainable Polymeric Materials.Polymers · 2025Article
- SHINE: Deterministic Many-to-Many Clustering of Molecular Pathways.Journal of chemical information and modeling · 2025Article
- Extended Quality (eQual): Radial Threshold Clustering Based onJournal of chemical information and modeling · 2025Article
Corrections and comments
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Authors and funding
7 authors.
Funding
Abstract
Molecular similarity pervades much of our understanding and rationalization of chemistry. This has become particularly evident in the current data-intensive era of chemical research, with similarity measures serving as the backbone of many Machine Learning (ML) supervised and unsupervised procedures. Here, we present a discussion on the role of molecular similarity in drug design, chemical space exploration, chemical "art" generation, molecular representations, and many more. We also discuss more recent topics in molecular similarity, like the ability to efficiently compare large molecular libraries.
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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.