Computational Methods to Predict Drug Safety

Grace      Patlewicz

Abstract

This mini review aims to outline some of the non testing approaches that are available for the purposes of predicting and assuring drug safety. Focus will be made on several endpoints of specific concern such as ADME properties as well as mutagenicity and carcinogenicity. The use of TTC and chemical categories approaches are presented as alternative strategies. Overall there is great potential to apply a battery of different tools in drug discovery from QSARs to TTC and chemical categories. Greater awareness of other initiatives (in parallel industries) coupled with more practical guidance on how to exploit these tools is still required before they become embedded into routine use.

Keywords: Quantitative structure activity relationships, expert systems, ADME, mutagenicity, carcinogenicity, thresholds of, toxicological concern (TTC), chemical categories