Top 200 Medicines: Can New Actions be Discovered Through Computer-aided Prediction?

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Abstract
Computer-aided prediction of the biological activity spectra by the program PASS was applied to a set of 130 pharmaceuticals from the list of the Top 200 medicines. The known pharmacological effects were found in the predicted activity spectra in 93.2% of cases. Additionally, the probability of some supplementary effects was also predicted to be significant, including angiogenesis inhibition, bone formation stimulation, possible use in cognition disorders treatment, multiple sclerosis treatment, etc. These predictions, if confirmed experimentally, may become a cause for a new application of pharmaceuticals from the Top 200 list. Most of known side and toxic effects were also predicted by PASS. PASS predictions at earlier R&D stages may thus provide a basis for finding new “leads” among already launched drugs and may help direct more attention to those particular effects of pharmaceuticals in clinical use which become apparent only in a small part of the population and require additional precautions.