ArticleChemMedChem2026
Structure-Property Associations: Breaking Paradigms for Linking Chemical Structures and Biological Properties in Drug Discovery.
Article in ChemMedChem, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Data-Driven Critical Evaluation of the General Solubility Equation.Journal of chemical information and modeling · 2026Article
- Nutrient deprivation enhances the cytotoxic effects of a sulfonamide-chalcone hybrid in PC-3 prostate cancer cells.Molecular and cellular biochemistry · 2026Article
- Odor-Sight: An Interpretable Graph Neural Network Web Platform for Prediction of Odorant Activity.Journal of chemical information and modeling · 2026Article
- Computational applications in secondary metabolite discovery (CAiSMD) 2026: focus on secondary metabolites towards drug discovery.Journal of cheminformatics · 2026Article
- Synthesis and Biological Evaluation of 4‑Bromo-ACS omega · 2026Article
- Constellation Plots in KNIME: An Automated Scaffold-Based Workflow for Interactive Chemical Space Visualization.Molecular informatics · 2026Article
- Structure-Property Associations: Breaking Paradigms for Linking Chemical Structures and Biological Properties in Drug Discovery.ChemMedChem · 2026Article
Corrections and comments
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Authors and funding
4 authors.
Funding
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Abstract
Structure-activity relationships (SARs) are a cornerstone of drug discovery, aiming to elucidate the connection between chemical structures and their biological properties. While widely applied in medicinal chemistry and computer-aided molecular design, SAR traditionally assumes a direct connection (i.e., relations) between chemical structures and their activity. However, given the complexity of biological responses, these connections are often better described as associations rather than strict relationships. Beyond semantics, relations usually imply a deterministic or functional mapping, whereas, associations are treated with statistical tools that capture probabilistic patterns without assuming causality. Adopting an association-based perspective helps to avoid overstated claims and manage uncertainty more realistically. In this article, structure-property associations (SPAs) are proposed as a more accurate framework to capture the connection between chemical structures and their properties in the context of drug discovery. SPA is particularly emphasized in describing the associations between chemical structures and biological activity across different experimental levels, including both in vitro and in vivo assays.
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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 Socratic graph.