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WONKA and OOMMPPAA – analysis of protein-ligand interaction data to direct Structure Based Drug Design

Abstract:

In this work we describe two freely available web-based interactive computational tools that facilitate the analysis and interpretation of protein-ligand interaction data. First, WONKA which assists in uncovering interesting and unusual features (e.g. residue motions) within ensembles of protein-ligand structures and enables facile sharing of observations between scientists. Second, OOMMPPAA which incorporates protein-ligand activity data with protein-ligand structural data using 3D matched m...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1107/S2059798316009529

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Institution:
University of Oxford
Division:
MPLS
Department:
Statistics
Role:
Author
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Institution:
University of Oxford
Division:
MSD
Department:
NDM
Role:
Author
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Institution:
University of Oxford
Division:
MSD
Role:
Author
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Funding agency for:
Bradley, A
Grant:
EP/G037280/1
Publisher:
International Union of Crystallography Publisher's website
Journal:
Acta Crystallographica Section D: Biological Crystallography Journal website
Volume:
D73
Pages:
279-285
Publication date:
2017-02-24
Acceptance date:
2016-06-13
DOI:
EISSN:
1399-0047
ISSN:
0907-4449
Source identifiers:
628917
Keywords:
Pubs id:
pubs:628917
UUID:
uuid:2c28ca6c-722f-400c-8035-4ccd91e75989
Local pid:
pubs:628917
Deposit date:
2016-06-19

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