Abstract
Molecular Shape Analysis (MSA) is an effective means of quantitatively describing the steric and/or electrostatic shape of molecules. These quantitative shape descriptors make it possible to include molecular shape in quantitative structure—activity relationship (QSAR) analysis. This paper describes the application of MSA to a series of carbamate inhibitors of acetylcholinesterase. A QSAR equation for cholinesterase inhibition has been constructed using one of the MSA descriptors derived from common overlap steric volume.
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