Full molecular quantum similarity matrices as QSAR descriptors

In this chapter, a scheme of the application of molecular quantum similarity matrices to describe a molecular property of interest is exposed. Quantum similarity matrices need to be conveniently transformed when employed as descriptor source in QSAR procedures. In order to describe the usual transformations, dimensionality reduction and variable selection techniques will be discussed. Combination of different quantum similarity matrices, constituting the Tuned QSAR model, is also discussed. Since the only relevant test for the procedure protocol is its application on real cases, quantum similarity matrices will be used to study three different molecular sets in order to provide the reader with reliable quantitative equations for activity prediction.