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Waterdock 2.0: Water placement prediction for Holo-structures with a pymol plugin.

Abstract:

Water is often found to mediate interactions between a ligand and a protein. It can play a significant role in orientating the ligand within a binding pocket and contribute to the free energy of binding. It would thus be extremely useful to be able to accurately predict the position and orientation of water molecules within a binding pocket. Recently, we developed the WaterDock protocol that was able to predict 97% of the water molecules in a test set. However, this approach generated false p...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Publisher's version

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Publisher copy:
10.1371/journal.pone.0172743

Authors


Sridhar, A More by this author
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Department:
Lady Margaret Hall
Publisher:
Public Library of Science Publisher's website
Journal:
PLoS One Journal website
Volume:
12
Issue:
2
Pages:
e0172743
Publication date:
2017-02-05
Acceptance date:
2017-02-08
DOI:
ISSN:
1932-6203
Pubs id:
pubs:685353
URN:
uri:a475d60d-1852-4fd9-bf0e-698557f5f694
UUID:
uuid:a475d60d-1852-4fd9-bf0e-698557f5f694
Local pid:
pubs:685353
Language:
English
Keywords:

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