Rosetta’s Predictive Ability for Low-Affinity Ligand Binding in Fragment-Based Drug Discovery

Elleansar Okwei; Shannon T. Smith; Brian J. Bender; Brittany Allison; Soumya Ganguly; Alexander Geanes; Xuan Zhang; Kaitlyn Ledwitch; Jens Meiler

doi:10.1101/2022.10.18.512794

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Rosetta’s Predictive Ability for Low-Affinity Ligand Binding in Fragment-Based Drug Discovery

Elleansar Okwei, Shannon T. Smith, Brian J. Bender, Brittany Allison, Soumya Ganguly, Alexander Geanes, Xuan Zhang, View ORCID ProfileKaitlyn Ledwitch, View ORCID ProfileJens Meiler

doi: https://doi.org/10.1101/2022.10.18.512794

Elleansar Okwei

1Department of Chemistry, Vanderbilt University, Nashville, TN 37235, USA

2Center for Structural Biology, Vanderbilt University, Nashville, TN 37240, USA

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Shannon T. Smith

2Center for Structural Biology, Vanderbilt University, Nashville, TN 37240, USA

3Program in Chemical and Physical Biology, Vanderbilt University, Nashville, TN 37240, USA

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Brian J. Bender

2Center for Structural Biology, Vanderbilt University, Nashville, TN 37240, USA

4Department of Pharmacology, Vanderbilt University, Nashville, TN, 37240, USA

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Brittany Allison

1Department of Chemistry, Vanderbilt University, Nashville, TN 37235, USA

2Center for Structural Biology, Vanderbilt University, Nashville, TN 37240, USA

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Soumya Ganguly

1Department of Chemistry, Vanderbilt University, Nashville, TN 37235, USA

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Alexander Geanes

1Department of Chemistry, Vanderbilt University, Nashville, TN 37235, USA

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Xuan Zhang

1Department of Chemistry, Vanderbilt University, Nashville, TN 37235, USA

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Kaitlyn Ledwitch

1Department of Chemistry, Vanderbilt University, Nashville, TN 37235, USA

2Center for Structural Biology, Vanderbilt University, Nashville, TN 37240, USA

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ORCID record for Kaitlyn Ledwitch
For correspondence: [email protected] [email protected]

Jens Meiler

1Department of Chemistry, Vanderbilt University, Nashville, TN 37235, USA

2Center for Structural Biology, Vanderbilt University, Nashville, TN 37240, USA

3Program in Chemical and Physical Biology, Vanderbilt University, Nashville, TN 37240, USA

4Department of Pharmacology, Vanderbilt University, Nashville, TN, 37240, USA

5Institute of Drug Discovery, Faculty of Medicine, University of Leipzig, 04103 Leipzig, Germany

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ORCID record for Jens Meiler
For correspondence: [email protected] [email protected]

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Posted October 19, 2022.

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Rosetta’s Predictive Ability for Low-Affinity Ligand Binding in Fragment-Based Drug Discovery

Elleansar Okwei, Shannon T. Smith, Brian J. Bender, Brittany Allison, Soumya Ganguly, Alexander Geanes, Xuan Zhang, Kaitlyn Ledwitch, Jens Meiler

bioRxiv 2022.10.18.512794; doi: https://doi.org/10.1101/2022.10.18.512794

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Rosetta’s Predictive Ability for Low-Affinity Ligand Binding in Fragment-Based Drug Discovery

Elleansar Okwei, Shannon T. Smith, Brian J. Bender, Brittany Allison, Soumya Ganguly, Alexander Geanes, Xuan Zhang, Kaitlyn Ledwitch, Jens Meiler

bioRxiv 2022.10.18.512794; doi: https://doi.org/10.1101/2022.10.18.512794

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