The DOI matches its Crossref record.
Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors
Abstract
A new method for assessment of molecular similarity based on original description of chemical structure is discussed. The accuracy of similarity assessment obtained with this method is compared with that of the results of four other approaches. The same evaluation set is used to predict: (a) boiling point of 139 hydrocarbons and (b) mutagenicity of 15 nitrosamines. The results show that the proposed method provides reasonable appraisal for both properties, but prediction of mutagenicity is more accurate in this method as compared to the alternatives.
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Open Babel: An open chemical toolbox
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Filimonov, D. A., Lagunin, A. A., Gloriozova, T. A., Rudik, A. V., Druzhilovskii, D. S., Pogodin, P. V., & Poroikov, V. V. (2014) · Chemistry of Heterocyclic Compounds · doi:10.1007/s10593-014-1496-1 · Cited by 1,346
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Lagunin, A., Stepanchikova, A., Filimonov, D., & Poroikov, V. (2000) · Bioinformatics · doi:10.1093/bioinformatics/16.8.747 · Cited by 1,161
Self-citationPoroikov, V. V., Filimonov, D. A., Borodina, Y. V., Lagunin, A. A., & Kos, A. (2000) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci000383k · Cited by 254
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Metadata
- Authors
- Filimonov, D., Poroikov, V., Borodina, Y., & Gloriozova, T.
- Venue
- Journal of Chemical Information and Computer Sciences
- Publisher
- American Chemical Society (ACS)
- Published
- 1999-06-10
- Volume
- 39
- Issue
- 4
- Pages
- 666-670
- ISSN
- 0095-2338 (ISSN-L)
- OpenAlex
- W2099195105
- Cited by
- 198
- References
- 0
- FWCI
- 8.10
- Type
- journal article
- Language
- en
- Open access
- closed
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- Filimonov, D., Poroikov, V., Borodina, Y., & Gloriozova, T. (1999). Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors. Journal of Chemical Information and Computer Sciences. https://doi.org/10.1021/ci980335o
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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.
