TY - JOUR
T1 - Molecular Shape Descriptors. 2. Quantitative Structure-Activity Relationships Based Upon Three-Dimensional Molecular Shape Descriptor
AU - Motoc, Ioan
AU - Marshall, Garland R.
N1 - Funding Information:
This work was supported by NIH grant GM24483.
PY - 1985/11/1
Y1 - 1985/11/1
N2 - A methodology to incorporate the three-dimensional molecular shape descriptor (3D-MSD) into a quantitative structure-activity relationship is discussed in detail. The 3D-MSD is calculated and correlated with Kiapp values for a set of 2,4-diamino-5-benzylpyrimidines which inhibit E. coli DHFR. The correlation (n = 22. r = 0.95, 5 = 0.214, F= 55.10) indicates that the polarization interaction dominates the enzyme-inhibitor interactional pattern.
AB - A methodology to incorporate the three-dimensional molecular shape descriptor (3D-MSD) into a quantitative structure-activity relationship is discussed in detail. The 3D-MSD is calculated and correlated with Kiapp values for a set of 2,4-diamino-5-benzylpyrimidines which inhibit E. coli DHFR. The correlation (n = 22. r = 0.95, 5 = 0.214, F= 55.10) indicates that the polarization interaction dominates the enzyme-inhibitor interactional pattern.
UR - https://www.scopus.com/pages/publications/84906479580
U2 - 10.1515/zna-1985-1107
DO - 10.1515/zna-1985-1107
M3 - Article
AN - SCOPUS:84906479580
SN - 0932-0784
VL - 40
SP - 1114
EP - 1120
JO - Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences
JF - Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences
IS - 11
ER -