TY - JOUR
T1 - Molecular Shape Descriptors. 3. Steric Mapping of Biological Receptor
AU - Motoc, Ian
AU - Marshall, G. R.
AU - Labanowski, J.
N1 - Funding Information:
This work was supported by NIH grant GM24483.
PY - 1985/11/1
Y1 - 1985/11/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=1542692629&partnerID=8YFLogxK
U2 - 10.1515/zna-1985-1108
DO - 10.1515/zna-1985-1108
M3 - Article
AN - SCOPUS:1542692629
SN - 0932-0784
VL - 40
SP - 1121
EP - 1127
JO - Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences
JF - Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences
IS - 11
ER -