Abstract
The quantitative structure-activity relationship method based on the three-dimensional structure of the target molecules (3D-QSAR) represents a valuable predictive tool for the design of new bioactive agents. Herewith, a detailed procedure is described which uses a pool comprising 67 derivatives substituted at position 4 and 7 of the common coumarin scaffold as a benchmark for deriving a predictive 3D-QSAR model employed for guiding the rational design of 10 new potent and selective MAO B inhibitors.
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