Eigen Value ANalySis (EVANS) ‒ A Tool to Address Pharmacodynamic, Pharmacokinetic and Toxicity Issues

Abstract

Drug discovery is a continuously evolving area, essential for mankind albeit a very expensive process with a high attrition rate. The main challenge faced by pharmaceutical researchers today is to identify the major hurdles and validate the “developability” of a compound in the initial stages of drug development in order to select superior drug candidates with the best chances of success. This motivated us to introduce a “universal” approach for analyzing the pharmacodynamics, pharmacokinetics and toxicity profile of compounds based on the philosophy of QSAR. The present work deals with the development, validation and application of a novel QSPR formalism entitled EigenValue ANalySis (EVANS). This methodology encodes 3D structural information in terms of the atom pair distances along with molecular physicochemical properties to generate a set of unique hybrid descriptors, termed as “Eigenvalues.” The present article deals with the intricacies of the methodology and explores its applicability on a series of datasets for building pharmacodynamic QSAR models.