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
Current Computer-Aided 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.
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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
DOI https://dx.doi.org/10.2174/157340912801619094 |
Print ISSN 1573-4099 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6697 |
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