The DOI matches its Crossref record; 11 of the 11 references it cites were found in a registry or an index.
Eccentric Connectivity Index: A Novel Highly Discriminating Topological Descriptor for Structure−Property and Structure−Activity Studies
Abstract
A novel, distance-cum-adjacency topological descriptor, termed as eccentric connectivity index, has been conceptualized, and its discriminating power has been investigated with regard to physical/biological properties of molecules. Correlation coefficients ranging from 95% to 99% were obtained using eccentric connectivity index in various datasets with regard to physical properties of diverse nature. These correlations were far superior to those correspondingly derived from the Wiener index. For structure−activity studies, a dataset, comprised of 94 substituted piperidinyl methyl ester and methylene methyl ester analogs as analgesic agents, was selected. Values of the eccentric connectivity index, the Wiener index, and Randić's molecular connectivity index were calculated, and active ranges were identified. Good correlations between topological descriptors and analgesic activity of these analogs were obtained. Eccentric connectivity index exhibited highest predictibility of the order of 86%. High discriminating power as revealed by excellent correlations obtained from structure−property and structure−activity studies offers an eccentric connectivity index of vast potential in QSPR/QSAR.
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Cites
Characterization of molecular branching
Randic, M. (1975) · Journal of the American Chemical Society · doi:10.1021/ja00856a001 · Cited by 3,630
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Molecular Connectivity I: Relationship to Nonspecific Local Anesthesia
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Galvez, J., Garcia-Domenech, R., de Julian-Ortiz, J. V., & Soler, R. (1995) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci00024a017 · Cited by 177
Molecular Connectivity II: Relationship to Water Solubility and Boiling Point
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Cited by
Mordred: a molecular descriptor calculator
Moriwaki, H., Tian, Y.-S., Kawashita, N., & Takagi, T. (2018) · Journal of Cheminformatics · doi:10.1186/s13321-018-0258-y · Cited by 1,543
Mamy, L., Patureau, D., Barriuso, E., Bedos, C., Bessac, F., Louchart, X., Martin-laurent, F., Miege, C., & Benoit, P. (2015) · Critical Reviews in Environmental Science and Technology · doi:10.1080/10643389.2014.955627 · Cited by 177
Metadata
- Authors
- Sharma, V., Goswami, R., & Madan, A. K.
- Venue
- Journal of Chemical Information and Computer Sciences
- Publisher
- American Chemical Society (ACS)
- Published
- 1997-03-01
- Volume
- 37
- Issue
- 2
- Pages
- 273-282
- ISSN
- 0095-2338 (ISSN-L)
- 1520-5142
- OpenAlex
- W2029382024
- Cited by
- 441
- References
- 11
- FWCI
- 4.86
- Type
- journal article
- Language
- en
- Open access
- closed
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