ReviewChemical science2024
The pursuit of accurate predictive models of the bioactivity of small molecules.
Review in Chemical science, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
What it found
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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.
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Who cites it
16 citing papers in PubMed.
- Quantitative Structure-Activity Relationship Approaches for Exploring the Anticancer Potential of Flavonoids.Chemistry & biodiversity · 2026Review
- Machine learning based approaches for structure activity relationship analysis of heparanase inhibitors.Scientific reports · 2026Article
- Structural innovation in the evolution of plant chemical defense.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- SPARFlow: a KNIME workflow for integrated structure-activity or structure-property relationship analysis.Journal of cheminformatics · 2026Article
- Molecular deep learning at the edge of chemical space.Nature machine intelligence · 2026Article
- Structure-Property Associations: Breaking Paradigms for Linking Chemical Structures and Biological Properties in Drug Discovery.ChemMedChem · 2026Article
- DiaNat-DB-v2: A Molecular Database of Antidiabetic Compounds from Medicinal Plants and Functional Foods.ACS omega · 2025Article
- MetAP DB and Metal-FP: a database and fingerprint framework for advancing metal-based drug discovery.Journal of computer-aided molecular design · 2025Article
- Update and ADMET Profile of the Latin American Natural Product Database: LANaPDB.Molecular informatics · 2025Article
- Milestones in cheminformatics.Journal of cheminformatics · 2025Article
- Toward Predictive Models of Biased Agonists of the Mu Opioid Receptor.Biochemistry · 2025Article
- InertDB as a generative AI-expanded resource of biologically inactive small molecules from PubChem.Journal of cheminformatics · 2025Article
- A review of large language models and autonomous agents in chemistry.Chemical science · 2025Review
- Design and screening of novel 1,2,4-Triazole-3-thione derivatives as DCN1 inhibitors for anticardiac fibrosis based on 3D-QSAR modeling and molecular dynamics.Frontiers in pharmacology · 2025Article
- GT-NMR: a novel graph transformer-based approach for accurate prediction of NMR chemical shifts.Journal of cheminformatics · 2024Article
- Design and Synthesis of Pleuromutilin Derivatives as Antibacterial Agents Using Quantitative Structure-Activity Relationship Model.International journal of molecular sciences · 2024Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Property prediction is a key interest in chemistry. For several decades there has been a continued and incremental development of mathematical models to predict properties. As more data is generated and accumulated, there seems to be more areas of opportunity to develop models with increased accuracy. The same is true if one considers the large developments in machine and deep learning models. However, along with the same areas of opportunity and development, issues and challenges remain and, with more data, new challenges emerge such as the quality and quantity and reliability of the data, and model reproducibility. Herein, we discuss the status of the accuracy of predictive models and present the authors' perspective of the direction of the field, emphasizing on good practices. We focus on predictive models of bioactive properties of small molecules relevant for drug discovery, agrochemical, food chemistry, natural product research, and related fields.
Identifiers
What 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.