Computer aided prediction of biological activity spectra has been carried out for 50 new thiazolyl and benzothiazolyl derivatives. Predicted activity spectra for different compounds from the set include 1±8 activities with estimated probability to be found more than 50%, which cover both possible therapeutic and adverseyside effects. Experimental data coincide with the prediction for 25 of 39 compounds tested as NSAIDs (64.1%); for 4 of 6 compounds tested as local anaesthetics (66.7%); for 1 compound tested as antioxidants (100%). The concordance that describes the overall percentage of correct predictions equals to 65.2% that is sufficient to use this approach for optimization of biological testing. In particular, the compounds from studied data set will be further tested according to the additional predicted activities. Description of the current version of computer system PASS and feasibility for free testing is available via Internet on http://www.ibmh.msk.su/ PASS.
Quantitative Structure-Activity Relationships, 18 (1) 16-25.

New anxiolytics have been discovered by prediction of biological activity with computer programs PASS and DEREK for a heterogeneous set of 5494 highly chemically diverse heterocyclic compounds (thiazoles, pyrazoles, isatins, a-fused imidazoles and others). The majority of tested compounds exhibit the predicted anxiolytic effect. The most potent activity was found in 2-(4-nitrophenyl)-3-(4-phenylpiperazinomethyl)imidazo[1,2-a]pyridine (8), 1-[(4-bromophenyl)-2-oxoethyl]-3-(1,3-dioxolano)-2-indolinone (3), 5- hydroxy-3-methoxycarbonyl-1-phenylpyrazole (5) and 2-(4-fluorophenyl)-3-(4-methylpiperazinomethyl)imidazo[1,2-a]pyridine (7). The application of the computer-assisted approach significantly reduced the number of synthesized and tested compounds and increased the chance of finding new chemical entities (NCEs).
Bioorganic and Medicinal Chemistry, 2004, 12 (24), 6559-6568.