QSAR by Minimal Topological Difference[s]: Post-Modern Perspectives

Abstract

In the context of reconsidering the Quantitative Structure-Activity Relationship (QSAR) methods at the economical level, namely the optimization rules of OECD, the present review unfolds the key features of Minimal Sterical, Monte-Carlo and Minimal Topological Difference (MTD) methods, developed for quantitative treatment of the relations between biological activity of organic chemical compounds (drugs, pesticides, and so on) and their structures. The initial Minimal Steric Difference (MSD) is completed by the three-dimensional variant of the MTD method, being the last one referred to here, while the main principles of validating and guiding a viable QSAR method verified by the analytical-automated MTD, thus enlarging the perspectives of understanding the chemical-biological interaction at the level of ligand-receptor sites, cavity, and walls, with a true service to the future adaptive molecular design.

Keywords: Minimal Steric Difference (MSD); Minimal Topological Difference (MTD); Monte Carlo Difference – (MCD); Organization of Economical Cooperation and Development (OECD); Quantitative Structure-Activity Relationship (QSAR); drug design; quantitative treatments..