The application of combination of Monte Carlo optimization method based QSAR modeling and molecular docking in drug design and development.

The application of combination of Monte Carlo optimization method based QSAR modeling and molecular docking in drug design and development. Mini Rev Med Chem. 2020 Feb 11;: Authors: Zivkovic M, Zlatanovic M, Zlatanovic N, Golubović M, Veselinović AM Abstract In recent years as one of the promising approaches in QSAR modeling Monte Carlo optimization approach as conformation independent method has emerged. Monte Carlo optimization has proven to be valuable tool in chemoinformatics and this review presents its application in drug discovery and design. In this review the basic principles and important features of these methods are discussed as well as the advantages of conformation independent optimal descriptors developed from molecular graph and Simplified Molecular Input Line Entry System (SMILES) notation compared to commonly used descriptors in QSAR modeling. This review presents the summary of obtained results from Monte Carlo optimization based QSAR modeling with the further addition of molecular docking studies applied for various pharmacologically important endpoints. SMILES notation based optimal descriptors, defined as molecular fragments, identified as main contributors to the increase/decrease of considered biological activity and which are used further to design compounds with targeted activity based on computer calculation are presented. In this mini review research papers in which molecular docking was applied as addit...
Source: Mini Reviews in Medicinal Chemistry - Category: Chemistry Authors: Tags: Mini Rev Med Chem Source Type: research