Journal article icon

Journal article

Exploring the role of water in molecular recognition: predicting protein ligandability using a combinatorial search of surface hydration sites

Abstract:

The interaction between any two biological molecules must compete with their interaction with water molecules. This makes water the most important molecule in medicine, as it controls the interactions of every therapeutic with its target. A small molecule binding to a protein is able to recognize a unique binding site on a protein by displacing bound water molecules from specific hydration sites. Quantifying the interactions of these water molecules allows us to estimate the potential of the ...

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

Actions


Access Document


Files:
Publisher copy:
10.1088/0953-8984/28/34/344007

Authors


Vukovic, S More by this author
More by this author
Department:
Oxford, MSD, NDM, Target Discovery Institute
Huggins, DJ More by this author
More from this funder
Funding agency for:
Huggins, DJ
Publisher:
IOP Publishing Publisher's website
Journal:
Journal of Physics: Condensed Matter Journal website
Issue:
34
Publication date:
2016-07-01
Acceptance date:
2016-04-12
DOI:
ISSN:
0953-8984 and 1361-648X
Pubs id:
pubs:637501
URN:
uri:0b030066-fda0-4d71-be5d-d2ad6994a472
UUID:
uuid:0b030066-fda0-4d71-be5d-d2ad6994a472
Local pid:
pubs:637501

Terms of use


Metrics



If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP