Using the computer system PASS (prediction of activity spectra for substances), which predicts simultaneously several hundreds of biological activities, a training set for discriminating between drugs and nondrugs is created. For the training set, two subsets of databases of drugs and nondrugs (a subset of the World Drug Index, WDI, vs the Available Chemicals Directory, ACD) are used. The high value of prediction accuracy shows that the chemical descriptors and algorithms used in PASS provide highly robust structure-activity relationships and reliable predictions. Compared to other methods applied in this field, the direct benchmark undertaken with this paper showed that the results obtained with PASS are in good accordance with these approaches. In addition, it has been shown that the more specific drug information used in the training set of PASS, the more specific discrimination between drug and nondrug can be obtained.
Journal of Medicinal Chemistry, 2001, 44 (15), 2432-2437.