Computer aided prediction of biological activity spectra: Evaluating versus known and predicting of new activities for thiazole derivatives

Abstract

Computer aided prediction of biological activity spectra by the computer program PASS was applied to a set of 89 new thiazole derivatives. Experimentally tested activities (NSAID, local anaesthetic and antioxidant) coincide with the experiment in 70.8% cases, that exceeds significantly the random guess-work (approximately 0.1%). Therefore, computer aided prediction using the Prediction of Activity Spectra for Substances (PASS) system (http://www.ibmh.msk.su/PASS) provides a reliable basis for planning of synthesis and experimental study for new compounds. New psychotropic activities are predicted for some compounds from the series under study. In particular, 7, 44 and 55 compounds likely have anxiolytic, anticonvulsant and cognition enhancer effects, respectively. Most of these compounds have the estimated values of probability to be active (Pa) less than 60%. Therefore, if their activity will be confirmed by the experiment, they might occur to be New Chemical Entities.

Pyridofuropyrrolo[1,2-a]pyrimidines and pyridofuropyrimido[1,2-a]azepines: new chemical entities (NCE) with anticonvulsive and psychotropic properties

“…Literature reports several examples of the successful use of the PASS approach for nding new pharmacologically active species. [29][30][31][32][33][34] A biological activity spectrum for a substance is a list of biological activities for which the probability to be revealed (Pa) and the probability not to be revealed (Pi) are calculated. Pa and Pi values are independent and their values vary from 0 to 1.…”

Design, Synthesis, and Molecular Docking Studies of a Conjugated Thiadiazole–Thiourea Scaffold as Antituberculosis Agents

“…[63][64][65][66][67][68][69] Antituberculosis activity were predicted for our compound set 5-20 within the range of 0.364<Pa<0.684. Although no direct correlation were observed between Pa values and MIC values, it was notable that most active three compounds had good Pa scores (Pa>0.5).…”

Pyridofuropyrrolo[1,2-a]pyrimidines and pyridofuropyrimido[1,2-a]azepines: new chemical entities (NCE) with anticonvulsive and psychotropic properties

“…[29][30][31][32][33][34] A biological activity spectrum for a substance is a list of biological activities for which the probability to be revealed (P a ) and the probability not to be revealed (P i ) are calculated. This approach (version PASS2014) can predict simultaneously 4444 different biological activities with accuracy prediction of 95%.…”