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Discovery of novel small-molecule inhibitors of BRD4 using structure-based virtual screening.

Abstract:

Bromodomains (BRDs) are epigenetic readers that recognize acetylated-lysine (KAc) on proteins and are implicated in a number of diseases. We describe a virtual screening approach to identify BRD inhibitors. Key elements of this approach are the extensive design and use of substructure queries to compile a set of commercially available compounds featuring novel putative KAc mimetics and docking this set for final compound selection. We describe the validation of this approach by applying it to...

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Publication status:
Published

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Publisher copy:
10.1021/jm4011302

Authors


Vidler, LR More by this author
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Institution:
University of Oxford
Department:
Oxford, MSD, Clinical Medicine, Structural Genomics Consortium
Fedorov, O More by this author
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Journal:
Journal of medicinal chemistry
Volume:
56
Issue:
20
Pages:
8073-8088
Publication date:
2013-10-05
DOI:
EISSN:
1520-4804
ISSN:
0022-2623
URN:
uuid:c7417786-f9d3-4a5c-98f6-d889eaa6c802
Source identifiers:
431357
Local pid:
pubs:431357

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