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 suf®cient 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.

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A series of thiazolyl‐N‐substituted amides were synthesized and tested for anti‐inflammatory activity. Their RM values were determined as an expression of their lipophilicity. Theoretical calculation of their lipophilicity, as clog P and log D7.4 was also performed. The effect of the synthesized compounds on inflammation, using the carrageenan‐induced mouse paw edema model was studied. In general, the studied compounds were found to be potent anti‐inflammatory agents (23.2–72.1%). Anti‐inflammatory activity was influenced by some structural characteristics of the synthesized compounds. An attempt was made to correlate their biological activity with some physicochemical parameters using a quantitative structure–activity relationship approach (QSAR). A parabolic dependence of activity from clog D7.4 and a linear dependence from surface tension were found. The anti‐inflammatory activity of the thiazolyl‐amides were found to a great extent to be under pharmacokinetic control. Drug Dev. Res. 48:53–60, 1999. © 1999 Wiley‐Liss, Inc.

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