Introduction to Molecular Topology: Basic Concepts and Application to Drug Design

Jorge      Galvez; Maria      Galvez-Llompart; Ramon      Garcia-Domenech

Abstract

In this review it is dealt the use of molecular topology (MT) in the selection and design of new drugs. After an introduction of the actual methods used for drug design, the basic concepts of MT are defined, including examples of calculation of topological indices, which are numerical descriptors of molecular structures. The goal is making this calculation familiar to the potential students and allowing a straightforward comprehension of the topic. Finally, the achievements obtained in this field are detailed, so that the reader can figure out the great interest of this approach.

Keywords: Computer-aided drug design, molecular topology, QSAR, target validation, lead identification, lead optimization, virtual screening, tyrosinase inhibitors, molecular descriptors, multilinear regression