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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Cited by
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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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PASS: prediction of activity spectra for biologically active substances
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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
Self-citationMulti-Targeted Natural Products Evaluation Based on Biological Activity Prediction with PASS
Lagunin, A., Filimonov, D., & Poroikov, V. (2010) · Current Pharmaceutical Design · doi:10.2174/138161210791164063 · Cited by 179
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Muratov, E. N., Artemenko, A. G., Varlamova, E. V., Polischuk, P. G., Lozitsky, V. P., Fedchuk, A. S., Lozitska, R. L., Gridina, T. L., Koroleva, L. S., Sil’nikov, V. N., et al. (2010) · Future Medicinal Chemistry · doi:10.4155/fmc.10.194 · Cited by 64
How to Achieve Better Results Using PASS-Based Virtual Screening: Case Study for Kinase Inhibitors
Pogodin, P. V., Lagunin, A. A., Rudik, A. V., Filimonov, D. A., Druzhilovskiy, D. S., Nicklaus, M. C., & Poroikov, V. V. (2018) · Frontiers in Chemistry · doi:10.3389/fchem.2018.00133 · Cited by 40
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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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