Interpretation of Quantitative Structure-Activity Relationship Models: Past, Present, and Future

J Chem Inf Model. 2017 Nov 27;57(11):2618-2639. doi: 10.1021/acs.jcim.7b00274. Epub 2017 Oct 13.

Abstract

This paper is an overview of the most significant and impactful interpretation approaches of quantitative structure-activity relationship (QSAR) models, their development, and application. The evolution of the interpretation paradigm from "model → descriptors → (structure)" to "model → structure" is indicated. The latter makes all models interpretable regardless of machine learning methods or descriptors used for modeling. This opens wide prospects for application of corresponding interpretation approaches to retrieve structure-property relationships captured by any models. Issues of separate approaches are discussed as well as general issues and prospects of QSAR model interpretation.

Publication types

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

MeSH terms

  • Machine Learning
  • Models, Theoretical*
  • Quantitative Structure-Activity Relationship*