QSAR analysis of acetylcholinesterase inhibitors by use of structure similarity methods.
QSAR analysis of acetylcholinesterase inhibitors by a computer system for classification of chemical compounds by use of structure similarity methods has shown that the activity of these compounds is highly correlated with the geometry and the shape of attached radicals. Best values of the biochemical properties were obtained for compounds containing an optimal length of the attached radicals R1 and R2. The predicted values of the bimolecular rate constant for four compounds agree very well with the experimental results.
Jerman-Blazic
B
B
Institut Jozef Stefan, Ljubljana, Yugoslavia.
Fabic-Petrac
I
I
Pecar
S
S
Stalc
A
A
D000110:Acetylcholinesterase / Q000378:metabolism; D001665:Binding Sites; D002800:Cholinesterase Inhibitors / Q000378:metabolism; D015195:Drug Design; D008962:Models, Theoretical; D008968:Molecular Conformation; D013329:Structure-Activity Relationship
D002800:Cholinesterase Inhibitors; D000110:Acetylcholinesterase