ArticleMolecular informatics2013
Comparing the Chemical Structure and Protein Content of ChEMBL, DrugBank, Human Metabolome Database and the Therapeutic Target Database.
Article in Molecular informatics, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 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
24 citing papers in PubMed.
- Integrated In Silico Analysis Reveals ABC Transporter ATP-Binding Protein as a Therapeutic Target inACS omega · 2026Article
- Centralized Review of Alzheimer's Disease and Related Dementias Biomedical Repositories and Computational Methods.Bioengineering (Basel, Switzerland) · 2026Review
- Enhancing bioinformatics engineering by utilizing graph therapeutic properties for clinically approved antitoxin drugs in zoonotic diseases.Scientific reports · 2026Article
- Update and ADMET Profile of the Latin American Natural Product Database: LANaPDB.Molecular informatics · 2025Article
- Genomic strategies for drug repurposing.Journal of the Egyptian National Cancer Institute · 2024Review
- Exploration of compatibility rules and discovery of active ingredients in TCM formulas by network pharmacology.Chinese herbal medicines · 2024Review
- Exploring SureChEMBL from a drug discovery perspective.Scientific data · 2024Article
- Drug-Target Network Study Reveals the Core Target-Protein Interactions of Various COVID-19 Treatments.Genes · 2022Article
- Comprehensive Analysis of Chemical Structures That Have Been Tested as CFTR Activating Substances in a Publicly Available Database CandActCFTR.Frontiers in pharmacology · 2021Article
- An up-to-date overview of computational polypharmacology in modern drug discovery.Expert opinion on drug discovery · 2020Review
- Metabolomics technology and bioinformatics for precision medicine.Briefings in bioinformatics · 2019Review
- Assessing the public landscape of clinical-stage pharmaceuticals through freely available online databases.Drug discovery today · 2019Review
- The IUPHAR/BPS Guide to PHARMACOLOGY in 2018: updates and expansion to encompass the new guide to IMMUNOPHARMACOLOGY.Nucleic acids research · 2018Article
- Application of Ferulic Acid for Alzheimer's Disease: Combination of Text Mining and Experimental Validation.Frontiers in neuroinformatics · 2018Article
- Evidence-Based Precision Oncology with the Cancer Targetome.Trends in pharmacological sciences · 2017Review
- The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands.Nucleic acids research · 2016Article
- Activity, assay and target data curation and quality in the ChEMBL database.Journal of computer-aided molecular design · 2015Article
- Many InChIs and quite some feat.Journal of computer-aided molecular design · 2015Article
- QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase Inhibitors.Journal of chemical information and modeling · 2015Article
- Expanding opportunities for mining bioactive chemistry from patents.Drug discovery today. Technologies · 2015Review
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
ChEMBL, DrugBank, Human Metabolome Database and the Therapeutic Target Database are resources of curated chemistry-to-protein relationships widely used in the chemogenomic arena. In this work we have extended an earlier analysis (PMID 22821596) by comparing chemistry and protein target content between 2010 and 2013. For the former, details are presented for overlaps and differences, statistics of stereochemistry as well as stereo representation and MW profiles between the four databases. For 2013 our results indicate quality improvements, major expansion, increased achiral structures and changes in MW distributions. An orthogonal comparison of chemical content with different sources inside PubChem highlights further interpretable differences. Expansion of protein content by UniProt IDs is also recorded for 2013 and Gene Ontology comparisons for human-only sets indicate differences. These emphasise the expanding complementarity of chemistry-to-protein relationships between sources, although different criteria are used for their capture.
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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.