Fully Flexible Docking of Medium Sized Ligand Libraries with RosettaLigand

Open Access

Peer-reviewed

Research Article

Samuel DeLuca,

Affiliation Department of Chemistry, Vanderbilt University, Nashville, TN, United States of America
⨯
Karen Khar,

Affiliation Center for Computational Biology, University of Kansas, Lawrence, KS, United States of America
⨯
Jens Meiler

* E-mail: jens@meilerlab.org

Affiliation Department of Chemistry, Vanderbilt University, Nashville, TN, United States of America
⨯

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Algorithms
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Protein structure
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Library screening
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Protein interactions
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Small molecules
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Hydrogen bonding
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Molecular structure
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Biochemical simulations
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