The DOI matches its Crossref record; 93 of the 93 references it cites were found in a registry or an index.
Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database
Open accessAbstract
Herein we review our recent efforts in searching for bioactive ligands by enumeration and virtual screening of the unknown chemical space of small molecules. Enumeration from first principles shows that almost all small molecules (>99.9%) have never been synthesized and are still available to be prepared and tested. We discuss open access sources of molecules, the classification and representation of chemical space using molecular quantum numbers (MQN), its exhaustive enumeration in form of the chemical universe generated databases (GDB), and examples of using these databases for prospective drug discovery. MQN-searchable GDB, PubChem, and DrugBank are freely accessible at www.gdb.unibe.ch.
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Self-citationDeep learning for computational chemistry
Goh, G. B., Hodas, N. O., & Vishnu, A. (2017) · Journal of Computational Chemistry · doi:10.1002/jcc.24764 · Cited by 809
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Self-citationNPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products
Kim, H. W., Wang, M., Leber, C. A., Nothias, L.-F., Reher, R., Kang, K. B., van der Hooft, J. J. J., Dorrestein, P. C., Gerwick, W. H., & Cottrell, G. W. (2021) · Journal of Natural Products · doi:10.1021/acs.jnatprod.1c00399 · Cited by 551
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Metadata
- Authors
- Reymond, J.-L., & Awale, M.
- Venue
- ACS Chemical Neuroscience
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-05-03
- Volume
- 3
- Issue
- 9
- Pages
- 649-657
- ISSN
- 1948-7193 (ISSN-L)
- OpenAlex
- W2151971404
- Cited by
- 326
- References
- 93
- FWCI
- 17.31
- Type
- journal article
- Language
- en
- Open access
- green
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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.
