The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier
Abstract
A novel technique for similarity searching is introduced. Molecules are represented by atom environments, which are fed into an information-gain-based feature selection. A naïve Bayesian classifier is then employed for compound classification. The new method is tested by its ability to retrieve five sets of active molecules seeded in the MDL Drug Data Report (MDDR). In comparison experiments, the algorithm outperforms all current retrieval methods assessed here using two- and three-dimensional descriptors and offers insight into the significance of structural components for binding.
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Cramer, R. D., Patterson, D. E., & Bunce, J. D. (1988) · Journal of the American Chemical Society · doi:10.1021/ja00226a005 · Cited by 3,931
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Mayr, A., Klambauer, G., Unterthiner, T., & Hochreiter, S. (2016) · Frontiers in Environmental Science · doi:10.3389/fenvs.2015.00080 · Cited by 1,081
Sastry, M., Lowrie, J. F., Dixon, S. L., & Sherman, W. (2010) · Journal of Chemical Information and Modeling · doi:10.1021/ci100062n · Cited by 332
Matched Molecular Pairs as a Medicinal Chemistry Tool: Miniperspective
Griffen, E., Leach, A. G., Robb, G. R., & Warner, D. J. (2011) · Journal of Medicinal Chemistry · doi:10.1021/jm200452d · Cited by 282
Ursu, O., Rayan, A., Goldblum, A., & Oprea, T. I. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.52 · Cited by 276
Peltason, L., Iyer, P., & Bajorath, J. (2010) · Journal of Chemical Information and Modeling · doi:10.1021/ci100091e · Cited by 85
Metadata
- Authors
- Bender, A., Mussa, H. Y., Glen, R. C., & Reiling, S.
- Venue
- Journal of Chemical Information and Computer Sciences
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-12-24
- Volume
- 44
- Issue
- 1
- Pages
- 170-178
- ISSN
- 0095-2338 (ISSN-L)
- OpenAlex
- W1983610905
- Cited by
- 246
- References
- 1
- FWCI
- 8.74
- Type
- journal article
- Language
- en
- Open access
- closed
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- Bender, A., Mussa, H. Y., Glen, R. C., & Reiling, S. (2004). Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier. Journal of Chemical Information and Computer Sciences. https://doi.org/10.1021/ci034207y
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