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Covalent docking

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6 results in Keywords: Covalent docking

Chemistry

Working Paper

Identification of Atovaquone and Mebendazole as Repurposed Drugs with Antiviral Activity against SARS-CoV-2 (Version 6)

Mahmoud Ahmed, Ayman Farag, Ian N. Boys, Ping Wang, Jennifer L. Eitson, Maikke B. Ohlson, Wenchun Fan, Matthew B. McDougal, Ivan Menendez-Montez, Ngoc Uyen Nhi Nguyen, Uyen Nhi Nguyen, Katrina Mar, Francisco Ortiz, Soo Young Kim, Noelle Williams, Andrew Lemoff lemoff, Ralph DeBerardinis, John W. Schoggins, Hesham Sadek

Version 7 posted 06 September 2021

11,467

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Chemistry

Working Paper

Two-Step Covalent Docking with Attracting Cavities

Mathilde Goullieux, Vincent Zoete, Ute F. Röhrig

Version 1 posted 28 June 2023

507

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Chemistry

Working Paper

In Silico Screening of Phytochemicals of Ocimum Sanctum Against Main Protease of SARS-CoV-2

Pranab Kishor Mohapatra, Kumar Sambhav Chopdar, Ganesh Chandra Dash, Mukesh Kumar Raval

Version 1 posted 03 July 2020

1,005

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Chemistry

Working Paper

Docking Ligands into Flexible and Solvated Macromolecules. 8. Forming New Bonds – Challenges and Opportunities.

Nicolas Moitessier, Anne Labarre, Julia Stille, Mihai Burai Patrascu, Andrew Martins, Joshua Pottel

Version 2 posted 22 June 2021

748

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Chemistry

Working Paper

Development of receptor desolvation scoring and covalent sampling in DOCK 6: methods evaluated on a RAS test set

Y. Stanley Tan, Mayukh Chakrabarti, Reed M Stein, Lauren E Prentis, Robert C Rizzo, Tom Kurtzman, Marcus Fischer, Trent E Balius

Version 1 posted 09 September 2024

209

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Chemistry

Working Paper

CovCIFDock: Covalent Docking with CIFDock and Hybrid QM/MM Minimizations

Luke Warrensford, Amanda Rose Pittman, Steven Austin, H. Lee Woodcock

Version 1 posted 05 March 2025

159

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6 results in Covalent docking in Keywords: Covalent docking

Identification of Atovaquone and Mebendazole as Repurposed Drugs with Antiviral Activity against SARS-CoV-2 (Version 6)

Two-Step Covalent Docking with Attracting Cavities

In Silico Screening of Phytochemicals of Ocimum Sanctum Against Main Protease of SARS-CoV-2

Docking Ligands into Flexible and Solvated Macromolecules. 8. Forming New Bonds – Challenges and Opportunities.

Development of receptor desolvation scoring and covalent sampling in DOCK 6: methods evaluated on a RAS test set

CovCIFDock: Covalent Docking with CIFDock and Hybrid QM/MM Minimizations

6 results in Keywords: Covalent docking