Assessing multiple score functions in Rosetta for drug discovery

Shannon T. Smith; Jens Meiler

doi:10.1371/journal.pone.0240450

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Open Access

Peer-reviewed

Research Article

Assessing multiple score functions in Rosetta for drug discovery

Shannon T. Smith,

Roles Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Validation, Writing – original draft, Writing – review & editing

Affiliations Chemical and Physical Biology Program, Vanderbilt University, Nashville, Tennessee, United States of America, Center for Structural Biology, Vanderbilt University, Nashville, Tennessee, United States of America

http://orcid.org/0000-0002-1225-8928

⨯
Jens Meiler

Roles Conceptualization, Formal analysis, Methodology, Supervision, Writing – review & editing

* E-mail: jens@meilerlab.org

Affiliations Center for Structural Biology, Vanderbilt University, Nashville, Tennessee, United States of America, Departments of Chemistry, Pharmacology, and Biomedical Informatics, Center for Structural Biology and Institute of Chemical Biology, Nashville, Tennessee, United States of America, Institute for Drug Discovery, Leipzig University Medical School, Leipzig, Städelschule, Germany

http://orcid.org/0000-0001-8945-193X

⨯

Assessing multiple score functions in Rosetta for drug discovery

Shannon T. Smith,
Jens Meiler

Published: October 12, 2020
https://doi.org/10.1371/journal.pone.0240450

About the Authors

Shannon T. Smith

Roles Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Validation, Writing – original draft, Writing – review & editing

Affiliations Chemical and Physical Biology Program, Vanderbilt University, Nashville, Tennessee, United States of America, Center for Structural Biology, Vanderbilt University, Nashville, Tennessee, United States of America

http://orcid.org/0000-0002-1225-8928

Jens Meiler

Roles Conceptualization, Formal analysis, Methodology, Supervision, Writing – review & editing

* E-mail: jens@meilerlab.org

Affiliations Center for Structural Biology, Vanderbilt University, Nashville, Tennessee, United States of America, Departments of Chemistry, Pharmacology, and Biomedical Informatics, Center for Structural Biology and Institute of Chemical Biology, Nashville, Tennessee, United States of America, Institute for Drug Discovery, Leipzig University Medical School, Leipzig, Städelschule, Germany

http://orcid.org/0000-0001-8945-193X

Competing Interests

The authors have declared that no competing interests exist.

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Computer software
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Small molecules
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Library screening
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Protein structure
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Protein structure comparison
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Protein interactions
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Binding analysis
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Drug discovery
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