QSAR multi-target in drug discovery: a review

Curr Comput Aided Drug Des. 2014;10(2):129-36. doi: 10.2174/157340991002140708105124.

Abstract

The main purpose of the present review is to summarize the most significant works up to date in the field of multi-target QSAR (mt-QSAR), in order to emphasize the importance that this technique has acquired over the last decade. Unlike traditional QSAR techniques, mt-QSAR permits to calculate the probability of activity of a given compound against different biological or pharmacological targets. In simple terms, a single equation for multiple outputs. To emphasize more the importance of the mt-QSAR in the field of drug discovery, we also present a novel mt-QSAR model, made on purpose by our research group, for the prediction of the susceptibility of Gram + and Gram - anaerobic bacteria.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Algorithms
  • Animals
  • Drug Discovery / methods*
  • Humans
  • Molecular Targeted Therapy
  • Probability
  • Quantitative Structure-Activity Relationship*