Evolution of Multivariate Image Analysis in QSAR

Abstract

Multivariate Image Analysis applied in Quantitative Structure-Activity Relationship (MIA-QSAR) is a simple method to achieve, at least in a variety of examples, QSAR models with predictive abilities comparable to those of sophisticated tridimensional methodologies. MIA-QSAR is based on the correlation between properties (e.g. biological activities) and chemical descriptors, which are pixels of images representing chemical structures in a congeneric series of molecules. The MIA-QSAR approach has been improved since its creation, in 2005, both in terms of data analysis and development of more descriptive information. This chapter reports the MIA-QSAR method, including its augmented version, named aug-MIA-QSAR because of the introduction of new dimensions to better encode atomic properties. In addition, the application to a case study illustrates the main practical differences between traditional and augmented MIA-QSAR. The use of a neglected disease as example represents a challenge in QSAR, which is particularly focused on diseases with higher economical appearance.