Methods for SAR visualization

Abstract

There has been steadily increasing interest in the systematic analysis of structure–activity relationship (SAR) information contained in compound data sets of different size, composition, and origin. In this contribution, we provide an overview of SAR analysis in medicinal chemistry and review computational approaches of different design and sophistication that make it possible to analyze SARs on a large scale. Special emphasis is put on recently introduced SAR visualization methods that are expanding the scope of traditional SAR analysis in medicinal chemistry.