Holliday, J.D., Jelfs, S.P., Willett, P. and Gedeck, P. (2003) Calculation of inter-substituent similarity using R-group descriptors. Journal of Chemical Information and Computer Sciences, 43 (2). pp. 406-411. ISSN 0095-2338Full text not available from this repository.
This paper discusses the calculation of the similarities between pairs of substituents on ring systems. An R-group descriptor characterizes the distribution of some atom-based property, such as elemental type or partial atomic charge, at increasing numbers of bonds distant from the point of substitution on the parent ring. The similarity between a pair of descriptors is then calculated by a comparison of the corresponding property vectors. Experiments with the BIOSTER database demonstrate the ability of such similarity measures to discriminate between bioisosteric and nonbioisosteric functional groups.
|Institution:||The University of Sheffield|
|Academic Units:||The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield)
The University of Sheffield > University of Sheffield Research Centres and Institutes > The Krebs Institute for Biomolecular Research (Sheffield)
|Depositing User:||Information Studies|
|Date Deposited:||24 Mar 2009 12:50|
|Last Modified:||13 May 2009 18:04|
|Publisher:||American Chemical Society|