Corina Duda-Seiman, Daniel Duda-Seiman, Dan Ciubotariu and Mihai V. Putz* Pages 42 - 53 ( 12 )
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.
Minimal Topological Difference (MTD), Minimal Steric Difference (MSD), Monte Carlo Difference – (MCD), Quantitative Structure-Activity Relationship (QSAR), drug design, quantitative treatments, Organization of Economical Cooperation and Development (OECD).
Laboratory of Structural and Computational Physical-Chemistry for Nanosciences and QSAR, Department of Biology-Chemistry, Faculty of Chemistry, Biology, Geography, West University, Timisoara, Department of Cardiology, Faculty of Medicine, “Victor Babes” University of Medicine and Pharmacy, P-ta Eftimie Murgu No. 2, Timisoara, Department of Organic Chemistry, Faculty of Pharmacy, “Victor Babes” University of Medicine and Pharmacy, P-ta Eftimie Murgu No. 2, Timisoara, Laboratory of Structural and Computational Physical-Chemistry for Nanosciences and QSAR, Department of Biology-Chemistry, Faculty of Chemistry, Biology, Geography, West University, Timisoara