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Enhancements to the Rosetta Energy Function Enable Improved Identification of Small Molecules that Inhibit Protein-Protein Interactions
dc.contributor.author | Bazzoli, Andrea | |
dc.contributor.author | Kelow, Simon P. | |
dc.contributor.author | Karanicolas, John | |
dc.date.accessioned | 2016-01-08T20:03:46Z | |
dc.date.available | 2016-01-08T20:03:46Z | |
dc.date.issued | 2015-10-20 | |
dc.identifier.citation | Bazzoli, Andrea, Simon P. Kelow, and John Karanicolas. "Enhancements to the Rosetta Energy Function Enable Improved Identification of Small Molecules That Inhibit Protein-Protein Interactions." PLOS ONE PLoS ONE 10.10 (2015): n. pag. doi:10.1371/journal.pone.0140359 | en_US |
dc.identifier.uri | http://hdl.handle.net/1808/19747 | |
dc.description.abstract | Protein-protein interactions are among today’s most exciting and promising targets for therapeutic intervention. To date, identifying small-molecules that selectively disrupt these interactions has proven particularly challenging for virtual screening tools, since these have typically been optimized to perform well on more “traditional” drug discovery targets. Here, we test the performance of the Rosetta energy function for identifying compounds that inhibit protein interactions, when these active compounds have been hidden amongst pools of “decoys.” Through this virtual screening benchmark, we gauge the effect of two recent enhancements to the functional form of the Rosetta energy function: the new “Talaris” update and the “pwSHO” solvation model. Finally, we conclude by developing and validating a new weight set that maximizes Rosetta’s ability to pick out the active compounds in this test set. Looking collectively over the course of these enhancements, we find a marked improvement in Rosetta’s ability to identify small-molecule inhibitors of protein-protein interactions. | en_US |
dc.publisher | Public Library of Science | en_US |
dc.rights | This is an open access article, free of all copyright, and may be freely reproduced, distributed, transmitted, modified, built upon, or otherwise used by anyone for any lawful purpose. The work is made available under the Creative Commons CC0 public domain dedication. | |
dc.rights.uri | https://creativecommons.org/publicdomain/zero/1.0/ | |
dc.title | Enhancements to the Rosetta Energy Function Enable Improved Identification of Small Molecules that Inhibit Protein-Protein Interactions | en_US |
dc.type | Article | |
kusw.kuauthor | Bazzoli, Andrea | |
kusw.kuauthor | Karanicolas, John | |
kusw.kudepartment | Higuchi Biosciences Center | en_US |
kusw.kudepartment | Molecular Biosciences | en_US |
dc.identifier.doi | 10.1371/journal.pone.0140359 | |
kusw.oaversion | Scholarly/refereed, publisher version | |
kusw.oapolicy | This item meets KU Open Access policy criteria. | |
dc.rights.accessrights | openAccess |
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Except where otherwise noted, this item's license is described as: This is an open access article, free of all copyright, and may be freely reproduced, distributed, transmitted, modified, built upon, or otherwise used by anyone for any lawful purpose. The work is made available under the Creative Commons CC0 public domain dedication.