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Computer-aided drug discovery

Published online by Cambridge University Press:  05 December 2011

W. Graham Richards
W. Graham Richards
Affiliation:
Oxford Centre for Molecular Sciences and Physical Chemistry Laboratory, South Parks Road, Oxford OX1 3QZ, U.K.
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Synopsis:

The role of computers in drug discovery depends on just how much is known about the target macromolecule. If atomic detail of the receptor is known, binding free energy differences between drug variants may be computed. Major effort is being expended in extending the area of applicability of such studies by predicting protein structure based on homologies with known protein crystal data. Where no target structure is available, computational methods can provide leads by defining transition state structures and then using the approach of molecular similarity to define stable mimics to act as blockers.

Type
Research Article
Information
Proceedings of the Royal Society of Edinburgh, Section B: Biological Sciences , Volume 99 , Issue 1-2: The Advancement of Drug Discovery , 1992 , pp. 105 - 111
Copyright
Copyright © Royal Society of Edinburgh 1992

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References

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