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.
|Number of pages||7|
|Journal||Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences|
|State||Published - Nov 1 1985|