Computer aided predicting the biological activity spectra and experimentaltesting of new thiazole derivatives

Computer aided prediction of biological activity spectra has been carried o ut for 50 new thiazolyl and benzothiazolyl derivatives. Predicted activity spectra for different compounds from the set include 1-8 activities with es timated probability to be found more than 50%, which cover both possible th erapeutic and adverse/side effects. Experimental data coincide with the pre diction for 25 of 39 compounds tested as NSAIDs (64.1%); for 4 of 6 compoun ds tested as local anaesthetics (66.7%); for 1 compound tested as antioxida nts (100%). The concordance that describes the overall percentage of correc t predictions equals to 65.2% that is sufficient to use this approach for o ptimization of biological testing. In particular, the compounds from studie d data set will be further tested according to the additional predicted act ivities. Description of the current version of computer system PASS and fea sibility for free testing is available via Internet on http://www.ibmh.msk. su/PASS.