Is there a future for computational chemistry in drug research?

Improvements in computational chemistry methods have had a growing impact on drug research. But will incremental improvements be sufficient to ensure this continues? Almost all existing efforts to discover new drugs depend on the classic one target, one drug paradigm, although the situation is chang...

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Bibliographic Details
Published in:Journal of computer-aided molecular design 2012, Vol.26 (1), p.87-90
Main Author: Maggiora, Gerald M.
Format: Article
Language:English
Subjects:
Animal Anatomy
Bioinformatics
Biology
Chemistry
Chemistry and Materials Science
Computation
Computational chemistry
Computer aided design
Computer Applications in Chemistry
Computer-Aided Design - trends
Computers
Design engineering
Drug Design
Drugs
Histology
Humans
Models, Molecular
Molecular Dynamics Simulation
Morphology
Perspective
Physical Chemistry
Systems Biology - trends
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Summary:Improvements in computational chemistry methods have had a growing impact on drug research. But will incremental improvements be sufficient to ensure this continues? Almost all existing efforts to discover new drugs depend on the classic one target, one drug paradigm, although the situation is changing slowly. A new paradigm that focuses on a more systems biology approach and takes account of the reality that most drugs exhibit some level of polypharmacology is beginning to emerge. This will bring about dramatic changes that can significantly influence the role that computational methods play in future drug research. But these changes require that current methods be augmented with those from bioinformatics and engineering if the field is to have a significant impact on future drug research.
ISSN:0920-654X
1573-4951
DOI:10.1007/s10822-011-9493-2