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

SAR QSAR Environ Res. May-Jun 2002;13(3-4):457-71. doi: 10.1080/10629360290014322.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Anesthetics, Local / pharmacology*
  • Anti-Inflammatory Agents, Non-Steroidal / pharmacology*
  • Forecasting
  • Humans
  • Models, Chemical*
  • Psychotropic Drugs / pharmacology
  • Software*
  • Structure-Activity Relationship
  • Thiazoles / pharmacology*

Substances

  • Anesthetics, Local
  • Anti-Inflammatory Agents, Non-Steroidal
  • Psychotropic Drugs
  • Thiazoles