The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
ChemDB: a public database of small molecules and related chemoinformatics resources
Abstract
Motivation: The development of chemoinformatics has been hampered by the lack of large, publicly available, comprehensive repositories of molecules, in particular of small molecules. Small molecules play a fundamental role in organic chemistry and biology. They can be used as combinatorial building blocks for chemical synthesis, as molecular probes in chemical genomics and systems biology, and for the screening and discovery of new drugs and other useful compounds. Results: We describe ChemDB, a public database of small molecules available on the Web. ChemDB is built using the digital catalogs of over a hundred vendors and other public sources and is annotated with information derived from these sources as well as from computational methods, such as predicted solubility and three-dimensional structure. It supports multiple molecular formats and is periodically updated, automatically whenever possible. The current version of the database contains approximately 4.1 million commercially available compounds and 8.2 million counting isomers. The database includes a user-friendly graphical interface, chemical reactions capabilities, as well as unique search capabilities. Availability: Database and datasets are available on Contact: pfbaldi@ics.uci.edu Supplementary information: Supplementary materials are available on
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (2001) · Advanced Drug Delivery Reviews · doi:10.1016/s0169-409x(00)00129-0 · Cited by 18,139
Molecular properties that influence the oral bioavailability of drug candidates
Veber, D. F., Johnson, S. R., Cheng, H.-Y., Smith, B. R., Ward, K. W., & Kopple, K. D. (2002) · Journal of Medicinal Chemistry · doi:10.1021/jm020017n · Cited by 8,420
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
Irwin, J. J., & Shoichet, B. K. (2005) · Journal of Chemical Information and Modeling · doi:10.1021/ci049714+ · Cited by 4,058
An endocannabinoid mechanism for stress-induced analgesia
Hohmann, A. G., Suplita, R. L., Bolton, N. M., Neely, M. H., Fegley, D., Mangieri, R., Krey, J. F., Michael Walker, J., Holmes, P. V., Crystal, J. D., et al. (2005) · Nature · doi:10.1038/nature03658 · Cited by 778
Cited by
Kind, T., & Fiehn, O. (2007) · BMC Bioinformatics · doi:10.1186/1471-2105-8-105 · Cited by 1,201
Mycolic Acids: Structures, Biosynthesis, and Beyond
Marrakchi, H., Lanéelle, M.-A., & Daffé, M. (2014) · Chemistry & Biology · doi:10.1016/j.chembiol.2013.11.011 · Cited by 623
Review of Drug Repositioning Approaches and Resources
Xue, H., Li, J., Xie, H., & Wang, Y. (2018) · International Journal of Biological Sciences · doi:10.7150/ijbs.24612 · Cited by 614
Recent advances in computer-aided drug design
Song, C. M., Lim, S. J., & Tong, J. C. (2009) · Briefings in Bioinformatics · doi:10.1093/bib/bbp023 · Cited by 344
Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database
Reymond, J.-L., & Awale, M. (2012) · ACS Chemical Neuroscience · doi:10.1021/cn3000422 · Cited by 326
Metadata
- Authors
- Chen, J., Swamidass, S. J., Dou, Y., Bruand, J., & Baldi, P.
- Venue
- Bioinformatics
- Publisher
- Oxford University Press (OUP)
- Published
- 2005-09-20
- Volume
- 21
- Issue
- 22
- Pages
- 4133-4139
- ISSN
- 1367-4803 (ISSN-L)
- 1367-4811
- OpenAlex
- W2153037537
- Cited by
- 186
- References
- 4
- FWCI
- 10.35
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: ChemDB: a public database of small molecules and related chemoinformatics resources. https://app.cochat.ai/papers/10.1093/bioinformatics/bti683
- The paper
- Chen, J., Swamidass, S. J., Dou, Y., Bruand, J., & Baldi, P. (2005). ChemDB: a public database of small molecules and related chemoinformatics resources. Bioinformatics. https://doi.org/10.1093/bioinformatics/bti683
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
