Quantitative structure-activity relationships and molecular graphics in ligand receptor interactions: amidine inhibition of trypsin.
Quantitative structure-activity relationships have been formulated for four sets of amidine inhibitors of trypsin. The quantitative results from these equations are compared with qualitative models constructed from the X-ray crystallographic coordinates of a benzamidine bound to trypsin. The good agreement between the mathematical and graphics models provides further support for the use of substituent constants and regression analysis in the study of enzyme-ligand interactions.
M
M
Recanatini
T
T
Klein
C Z
CZ
Yang
J
J
McClarin
R
R
Langridge
C
C
Hansch
D000578:Amidines / Q000494:pharmacology*; D003201:Computers; D003461:Crystallography; D008433:Mathematics; D008956:Models, Chemical; D008958:Models, Molecular; D013329:Structure-Activity Relationship; D014361:Trypsin Inhibitors / Q000494:pharmacology*; D014961:X-Ray Diffraction
D000578:Amidines; D014361:Trypsin Inhibitors