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A Shape Index from Molecular Graphs
Abstract
A numerical index of molecular shape has been derived from the graph of the non‐hydrogen molecular skeleton. The index is based on the count of 2‐bond fragments in a graph relative to the maximum number possible in the isomeric star graph and the minimum number in the isomeric linear graph. In this initial study all non‐hydrogen atoms and all bonds are considered equal. The 2 κ index describes the molecular shape in relationship to the star and linear graph and is normalized to the number of atoms. Applications are presented for shape similarity estimation, cavity filling ability and QSAR analyses.
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Hermann, R. B. (1972) · The Journal of Physical Chemistry · doi:10.1021/j100663a023 · Cited by 700
Cited by
Golbraikh, A., & Tropsha, A. (2002) · Journal of Molecular Graphics and Modelling · doi:10.1016/s1093-3263(01)00123-1 · Cited by 3,735
Drug discovery with explainable artificial intelligence
Jiménez-Luna, J., Grisoni, F., & Schneider, G. (2020) · Nature Machine Intelligence · doi:10.1038/s42256-020-00236-4 · Cited by 1,063
Steinbeck, C., Hoppe, C., Kuhn, S., Floris, M., Guha, R., & Willighagen, E. (2006) · Current Pharmaceutical Design · doi:10.2174/138161206777585274 · Cited by 462
Nandy, A., Duan, C., Taylor, M. G., Liu, F., Steeves, A. H., & Kulik, H. J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00347 · Cited by 358
Some New Trends in Chemical Graph Theory
García-Domenech, R., Gálvez, J., de Julián-Ortiz, J. V., & Pogliani, L. (2008) · Chemical Reviews · doi:10.1021/cr0780006 · Cited by 302
Metadata
- Authors
- Kier, L. B.
- Venue
- Quantitative Structure-Activity Relationships
- Publisher
- Wiley
- Published
- 1985-01
- Volume
- 4
- Issue
- 3
- Pages
- 109-116
- ISSN
- 0931-8771 (ISSN-L)
- 1521-3838
- OpenAlex
- W2088157201
- Cited by
- 233
- References
- 1
- FWCI
- 4.06
- Type
- journal article
- Language
- en
- Open access
- closed
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