Molecular Shape Descriptors. 3. Steric Mapping of Biological Receptor

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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, s = 0.192, F= 20S.16) which is further supported by the information correlation coefficients, R (/?'s express quantitatively the pairwise degree of the molecular shape relatedness); the optimal receptor steric map is in agreement with experimental evidences.

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