Journal article
Predictions of ligand selectivity from absolute binding free energy calculations
- Abstract:
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Binding selectivity is a requirement for the development of a safe drug, and it is a critical property for chemical probes used in preclinical target validation. Engineering selectivity adds considerable complexity to the rational design of new drugs, as it involves the optimization of multiple binding affinities. Computationally, the prediction of binding selectivity is a challenge and general applicable methodologies are still not available to the computational and medicinal chemistry commu...
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- Publication status:
- Published
- Peer review status:
- Peer reviewed
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- Files:
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(Preview, Version of record, pdf, 4.6MB, Terms of use)
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- Publisher copy:
- 10.1021/jacs.6b11467
Authors
Funding
+ Engineering and Physical Sciences Research Council
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Funding agency for:
Aldeghi, M
Grant:
EP/G037280/1
Bibliographic Details
- Publisher:
- American Chemical Society
- Journal:
- Journal of the American Chemical Society More from this journal
- Volume:
- 139
- Issue:
- 2
- Pages:
- 946–957
- Publication date:
- 2016-12-23
- DOI:
- EISSN:
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1520-5126
- ISSN:
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0002-7863
Item Description
- Language:
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English
- Pubs id:
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pubs:667542
- UUID:
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uuid:2e19242c-28eb-405c-aedd-0ad3b2bd4158
- Local pid:
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pubs:667542
- Source identifiers:
-
667542
- Deposit date:
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2017-01-16
Terms of use
- Copyright holder:
- American Chemical Society
- Copyright date:
- 2016
- Notes:
- Copyright © 2016 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
- Licence:
- CC Attribution (CC BY)
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