Towards Ligand Docking Including Explicit Interface Water Molecules
Towards Ligand Docking Including Explicit Interface Water Molecules
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Publisher
United States: Public Library of Science
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Language
English
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Publisher
United States: Public Library of Science
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Scope and Contents
Contents
Small molecule docking predicts the interaction of a small molecule ligand with a protein at atomic-detail accuracy including position and conformation the ligand but also conformational changes of the protein upon ligand binding. While successful in the majority of cases, docking algorithms including RosettaLigand fail in some cases to predict the...
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Full title
Towards Ligand Docking Including Explicit Interface Water Molecules
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TN_cdi_plos_journals_1372350714
Permalink
https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_plos_journals_1372350714
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ISSN
1932-6203
E-ISSN
1932-6203
DOI
10.1371/journal.pone.0067536
