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

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

Volume: 8 Issue: 3

Author(s): Jorge Galvez, Maria Galvez-Llompart and Ramon Garcia-Domenech

Affiliation:

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

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.

Cite this article as:

Galvez Jorge, Galvez-Llompart Maria and Garcia-Domenech Ramon, Introduction to Molecular Topology: Basic Concepts and Application to Drug Design, Current Computer-Aided Drug Design 2012; 8 (3) . https://dx.doi.org/10.2174/157340912801619094