Advances in Mathematical Chemistry and Applications Volume 1 (Revised Edition)

Advances in Mathematical Chemistry and Applications Volume 1 (Revised Edition)

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“Advances in Mathematical Chemistry and Applications, Volume 1 (revised edition)” highlights the emerging discipline of mathematical chemistry, or, more precisely, discrete mathematical ...
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Basic Concepts and Applications of Molecular Topology to Drug Design

Pp. 161-195 (35)

Jorge Gálvez, María Gálvez-Llompart and Ramón García-Domenech

Abstract

This chapter deals with 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:

Molecular topology, drugs, drug design, topological indices, molecular structure, computer-aided drug discovery and development, virtual screening, chemical libraries, quantitative structure-activity relationships, quantitative structure-property relationships, molecular descriptors, connectivity indices, modeling, molecular design, molecular connectivity.

Affiliation:

Molecular Connectivity & Drug Design Research Unit, Faculty of Pharmacy, Department of Physical Chemistry, University of Valencia, 46100 Burjassot, Valencia, Spain.