Molecular Shape Descriptors. 3. Steric Mapping of Biological Receptor

Ian Motoc, G. R. Marshall, J. Labanowski

Research output: Contribution to journalArticle

13 Scopus citations

Abstract

The paper presents and illustrates and improved version of the SIBIS algorithm. SIBIS is a self-consistent type algorithm which is well suited to delineate the main steric features of biological receptor, identify missing relevant atoms and/or presence of superfluous atoms in the molecules studied, and to provide an approximate estimate for the receptor bulk tolerance. SIBIS calculations for a set of substituted benzoates in the anti-p-(p′-azophenylazo)benzoate system yield an excellent QSAR (n=18, r= 0.989, 5 = 0.192, F=208.16) which is further supported by the information correlation coefficients, R (R’s express quantitatively the pairwise degree of the molecular shape relatedness); the optimal receptor steric map is in agreement with experimental evidences.

Original languageEnglish
Pages (from-to)1121-1127
Number of pages7
JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Volume40
Issue number11
DOIs
StatePublished - Nov 1 1985

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