ArticleMolecules (Basel, Switzerland)2022
A Consensus Compound/Bioactivity Dataset for Data-Driven Drug Design and Chemogenomics.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 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.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
17 citing papers in PubMed, 29 citations in OpenAlex.
- Big Data for Drug Discovery: Some Historical Landscape, Considerations, and Applications for a Medicinal Chemist.ACS omega · 2026Review
- Bioactivity Deep Learning for Complex Structure-Free Compound-Protein Interaction Prediction.Journal of chemical information and modeling · 2025Article
- A Benchmark Set of Bioactive Molecules for Diversity Analysis of Compound Libraries and Combinatorial Chemical Spaces.Journal of chemical information and modeling · 2025Article
- Toward target 2035: EUbOPEN - a public-private partnership to enable & unlock biology in the open.RSC medicinal chemistry · 2025Article
- Chemogenomics for steroid hormone receptors (NR3).Communications chemistry · 2025Article
- Augmented BindingNet dataset for enhanced ligand binding pose predictions using deep learning.npj drug discovery · 2025Article
- Machine learning-enabled virtual screening indicates the anti-tuberculosis activity of aldoxorubicin and quarfloxin with verification by molecular docking, molecular dynamics simulations, and biological evaluations.Briefings in bioinformatics · 2024Article
- Drug-Target Interactions Prediction at Scale: The Komet Algorithm with the LCIdb Dataset.Journal of chemical information and modeling · 2024Article
- Cheminformatic Identification of Tyrosyl-DNA Phosphodiesterase 1 (Tdp1) Inhibitors: A Comparative Study of SMILES-Based Supervised Machine Learning Models.Journal of personalized medicine · 2024Article
- Chemogenomics for NR1 nuclear hormone receptors.Nature communications · 2024Article
- DataPype: A Fully Automated Unified Software Platform for Computer-Aided Drug Design.ACS omega · 2023Article
- Employing Molecular Conformations for Ligand-Based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning.Molecules (Basel, Switzerland) · 2023Article
- PubChem 2023 update.Nucleic acids research · 2023Article
- Compilation of Custom Compound/Bioactivity Datasets from Public Repositories.Methods in molecular biology (Clifton, N.J.) · 2023Article
- An Introduction to Chemogenomics.Methods in molecular biology (Clifton, N.J.) · 2023Article
- A review of SARS-CoV-2 drug repurposing: databases and machine learning models.Frontiers in pharmacology · 2023Review
- Q-raKtion: A Semiautomated KNIME Workflow for Bioactivity Data Points Curation.Journal of chemical information and modeling · 2022Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
Publicly available compound and bioactivity databases provide an essential basis for data-driven applications in life-science research and drug design. By analyzing several bioactivity repositories, we discovered differences in compound and target coverage advocating the combined use of data from multiple sources. Using data from ChEMBL, PubChem, IUPHAR/BPS, BindingDB, and Probes & Drugs, we assembled a consensus dataset focusing on small molecules with bioactivity on human macromolecular targets. This allowed an improved coverage of compound space and targets, and an automated comparison and curation of structural and bioactivity data to reveal potentially erroneous entries and increase confidence. The consensus dataset comprised of more than 1.1 million compounds with over 10.9 million bioactivity data points with annotations on assay type and bioactivity confidence, providing a useful ensemble for computational applications in drug design and chemogenomics.
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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.