ArticleData in brief2024
Dataset of drugs, their molecular scaffolds and medical indications with interactive visualization.
Article in Data in brief, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 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.
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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
5 citing papers in PubMed.
- Integrating machine learning and deep learning with multiple molecular fingerprints for topoisomerase I inhibitor screening and lead identification.Molecular diversity · 2026Article
- ERβ-Score: An Interpretable Machine Learning-Based Scoring Function and Web Server for Estrogen Receptor β-Guided Drug Discovery in Triple-Negative Breast Cancer.International journal of molecular sciences · 2026Article
- MolecureAI: an agentic AI platform for autonomous drug discovery.Frontiers in pharmacology · 2026Article
- De Novo Molecular Design and Bioactivity Prediction of Novel Hexahydroquinolines asBioinformatics and biology insights · 2026Article
- Machine learning-based bioactivity prediction of porphyrin derivatives: molecular descriptors, clustering, and model evaluation.Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Bemis-Murcko scaffolding [1] is a powerful tool for compound clustering and subsequent analysis. Here, using ChEMBL database [2] and RDKit library [3], we have compiled the dataset of known small molecule drugs, their molecular scaffolds and associated medical indications augmented with the interactive interface. We present these data, which can be used by medicinal chemists to find most promising scaffolds for their tasks using an interactive visualization that can help to evaluate both the diversity of known drugs and pharmacological promiscuity of each particular scaffold visually. Our scripts, that are freely available, can help to carry out such scaffold-based analysis and to visualize a compound library in a similar way.
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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.