Generation of QSAR sets with a self-organizing map.

A Kohonen self-organizing map (SOM) is used to classify a data set consisting of dihydrofolate reductase inhibitors with the help of an external set of Dragon descriptors. The resultant classification is used to generate training, cross-validation (CV) and prediction sets for QSAR modeling using the ADAPT methodology. The results are compared to those of QSAR models generated using sets created by activity binning and a sphere exclusion method.