Document Detail

Molecular topology as a novel approach for drug discovery.
MedLine Citation:
PMID:  22468915     Owner:  NLM     Status:  MEDLINE    
INTRODUCTION: Molecular topology (MT) has emerged in recent years as a powerful approach for the in silico generation of new drugs. One key part of MT is that, in the process of drug design/discovery, there is no need for an explicit knowledge of a drug's mechanism of action unlike other drug discovery methods.
AREAS COVERED: In this review, the authors introduce the topic by explaining briefly the most common methodology used today in drug design/discovery and address the most important concepts of MT and the methodology followed (QSAR equations, LDA, etc.). Furthermore, the significant results achieved, from this approach, are outlined and discussed.
EXPERT OPINION: The results outlined herein can be explained by considering that MT represents a new paradigm in the field of drug design. This means that it is not only an alternative method to the conventional methods, but it is also independent, that is, it represents a pathway to connect directly molecular structure with the experimental properties of the compounds (particularly drugs). Moreover, the process can be realized also in the reverse pathway, that is, designing new molecules from their topological pattern, what opens almost limitless expectations in new drugs development, given that the virtual universe of molecules is much greater than that of the existing ones.
Jorge Gálvez; María Gálvez-Llompart; Ramón García-Domenech
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't; Review     Date:  2012-01-10
Journal Detail:
Title:  Expert opinion on drug discovery     Volume:  7     ISSN:  1746-045X     ISO Abbreviation:  Expert Opin Drug Discov     Publication Date:  2012 Feb 
Date Detail:
Created Date:  2012-04-03     Completed Date:  2012-09-24     Revised Date:  2013-11-06    
Medline Journal Info:
Nlm Unique ID:  101295755     Medline TA:  Expert Opin Drug Discov     Country:  England    
Other Details:
Languages:  eng     Pagination:  133-53     Citation Subset:  IM    
University of Valencia Avd, Department of Physical Chemistry, Molecular Connectivity and Drug Design Research Unit, Valencia, Spain.
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MeSH Terms
Computer-Aided Design*
Drug Design*
Drug Discovery / methods*
Drug Industry / methods
Models, Theoretical
Pharmaceutical Preparations / chemistry
Quantitative Structure-Activity Relationship
Reg. No./Substance:
0/Pharmaceutical Preparations

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