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J Comput Aided Mol Des. 2012 Jan;26(1):87-90. doi: 10.1007/s10822-011-9493-2. Epub 2011 Nov 19.

Is there a future for computational chemistry in drug research?

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University of Arizona College of Pharmacy, Tucson, AZ, USA.


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.

[Indexed for MEDLINE]

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