ReviewDrug discovery today. Technologies2015
Chemical databases: curation or integration by user-defined equivalence?
Review in Drug discovery today. Technologies, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
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
26 citing papers in PubMed.
- Data curation in cheminformatics: importance and implementation.Journal of cheminformatics · 2026Review
- How to crack a SMILES: automatic crosschecked chemical structure resolution across multiple services using MoleculeResolver.Journal of cheminformatics · 2025Article
- In Silico Approach for Early Antimalarial Drug Discovery: De Novo Design of Virtual Multi-Strain Antiplasmodial Inhibitors.Microorganisms · 2025Article
- In Silico Approach for Antibacterial Discovery: PTML Modeling of Virtual Multi-Strain Inhibitors AgainstPharmaceuticals (Basel, Switzerland) · 2025Article
- Data Checking of Asymmetric Catalysis Literature Using a Graph Neural Network Approach.Molecules (Basel, Switzerland) · 2025Article
- Perturbation-theory machine learning for mood disorders: virtual design of dual inhibitors of NET and SERT proteins.BMC chemistry · 2025Article
- Ligand-Based Approach for Multi-Target Drug Discovery: PTML Modeling of Triple-Target Inhibitors.Current topics in medicinal chemistry · 2025Article
- Curation and cheminformatics analysis of a Ugi-reaction derived library (URDL) of synthetically tractable small molecules for virtual screening application.Molecular diversity · 2024Article
- DAIKON: A Data Acquisition, Integration, and Knowledge Capture Web Application for Target-Based Drug Discovery.ACS pharmacology & translational science · 2023Article
- CAS Common Chemistry in 2021: Expanding Access to Trusted Chemical Information for the Scientific Community.Journal of chemical information and modeling · 2022Article
- canSAR chemistry registration and standardization pipeline.Journal of cheminformatics · 2022Article
- Computational Prediction of Chemical Tools for Identification and Validation of Synthetic Lethal Interaction Networks.Methods in molecular biology (Clifton, N.J.) · 2021Article
- Article
- Novel phosphatidylinositol 4-kinases III beta (PI4KIIIβ) inhibitors discovered by virtual screening using free energy models.Journal of computer-aided molecular design · 2020Article
- EPA's DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research.Computational toxicology (Amsterdam, Netherlands) · 2019Article
- Review
- A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications.Journal of cheminformatics · 2018Article
- Challenges of Connecting Chemistry to Pharmacology: Perspectives from Curating the IUPHAR/BPS Guide to PHARMACOLOGY.ACS omega · 2018Review
- Drug Target Commons: A Community Effort to Build a Consensus Knowledge Base for Drug-Target Interactions.Cell chemical biology · 2018Article
- Drug Target Commons 2.0: a community platform for systematic analysis of drug-target interaction profiles.Database : the journal of biological databases and curation · 2018Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
6 authors.
Funding
Abstract
There is a wealth of valuable chemical information in publicly available databases for use by scientists undertaking drug discovery. However finite curation resource, limitations of chemical structure software and differences in individual database applications mean that exact chemical structure equivalence between databases is unlikely to ever be a reality. The ability to identify compound equivalence has been made significantly easier by the use of the International Chemical Identifier (InChI), a non-proprietary line-notation for describing a chemical structure. More importantly, advances in methods to identify compounds that are the same at various levels of similarity, such as those containing the same parent component or having the same connectivity, are now enabling related compounds to be linked between databases where the structure matches are not exact.
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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.