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.
Keywords
Similarity (geometry)Molecular descriptorSet (abstract data type)Boiling pointPoint (geometry)Data miningQuantitative structure–activity relationshipComputer scienceMathematicsBiological systemArtificial intelligenceChemistryMachine learningOrganic chemistryBiology
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Publication Info
- Year
- 1999
- Type
- article
- Volume
- 39
- Issue
- 4
- Pages
- 666-670
- Citations
- 193
- Access
- Closed
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Cite This
Dmitry Filimonov,
Vladimir Poroikov,
Yu. V. Borodina
et al.
(1999).
Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors.
Journal of Chemical Information and Computer Sciences
, 39
(4)
, 666-670.
https://doi.org/10.1021/ci980335o
Identifiers
- DOI
- 10.1021/ci980335o