The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Identification of Common Functional Configurations Among Molecules
Abstract
A new algorithm for identifying three-dimensional configurations of chemical features common to a set of molecules is described. The algorithm scores each configuration based both on the degree to which it is common to the input set and its estimated rarity. The algorithm can be applied to molecules with large (several hundred) conformational models. Results from the application of this algorithm to three data sets are discussed: PAF antagonists, HIV reverse transcriptase inhibitors, and HIV protease inhibitors. Of particular interest is a common configuration identified for a set of HIV reverse transcriptase inhibitors; this configuration is shared by two new, potent inhibitors that were recently described in the literature.
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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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Tsvetkov, A. S., Miller, J., Arrasate, M., Wong, J. S., Pleiss, M. A., & Finkbeiner, S. (2010) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1004498107 · Cited by 266
Sako, M., Yasuo, N., & Sekijima, M. (2025) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.4c01385 · Cited by 21
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Metadata
- Authors
- Barnum, D., Greene, J., Smellie, A., & Sprague, P.
- Venue
- Journal of Chemical Information and Computer Sciences
- Publisher
- American Chemical Society (ACS)
- Published
- 1996-01-01
- Volume
- 36
- Issue
- 3
- Pages
- 563-571
- ISSN
- 0095-2338 (ISSN-L)
- OpenAlex
- W2039047003
- Cited by
- 319
- References
- 1
- FWCI
- 10.82
- Type
- journal article
- Language
- en
- Open access
- closed
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- Barnum, D., Greene, J., Smellie, A., & Sprague, P. (1996). Identification of Common Functional Configurations Among Molecules. Journal of Chemical Information and Computer Sciences. https://doi.org/10.1021/ci950273r
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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.
