Computer Aided Predicting the Biological Activity Spectra and Experimental Testing of New Thiazole Derivatives
Athina A. Geronikaki, Vladimir Poroikov, Dimitra Hadjipavlou‐Litina, Dmitry A. Filimonov, Alexei Lagunin, Remi Mgonzo · Quantitative Structure-Activity Relationships · 1999
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 adverse/side 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.