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Drug Discovery
Drug Design Strategies Computational Techniques and Applications
Edited by
Tim Clark
Tim Clark
Universität Erlangen-Nürnberg, Germany
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Hardback ISBN:
978-1-84973-167-6
PDF ISBN:
978-1-84973-340-3
Series:
Drug Discovery Series
No. of Pages:
239
Published online:
04 Jan 2012
Published in print:
18 Jan 2012
Book Chapter
Chapter 6: Quantum Chemical Topology: on Descriptors, Potentials and Fragments
By
Paul L. A. Popelier
Paul L. A. Popelier
Manchester Interdisciplinary Biocentre (MIB)
131 Princess Street, Manchester M1 7DN, UK and School of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PL
UK
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Published:04 Jan 2012
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Series: Drug Discovery Series
Page range:
120 - 163
Citation
P. L. A. Popelier, in Drug Design Strategies Computational Techniques and Applications, ed. L. Banting and T. Clark, The Royal Society of Chemistry, 2012, ch. 6, pp. 120-163.
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The on-going physicalisation of life sciences also brings about an evolution in drug design, which benefits from increasingly accurate computational schemes. The contribution of quantum chemical topology to this process is reviewed here along three research strands: electronic descriptors, force field construction and bio-isosterism. A frank assessment of past, present and future work is given for the first two areas.
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