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6 results in Keywords: Ligand docking

Biological and Medicinal Chemistry

Working Paper

Homology Modeling of TMPRSS2 Yields Candidate Drugs That May Inhibit Entry of SARS-CoV-2 into Human Cells

Stefano Rensi, Russ B Altman, Tianyun Liu, Yu-Chen Lo, Greg McInnes, Alex Derry, Allison Keys

Version 1 posted 20 March 2020

3,290

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Theoretical and Computational Chemistry

Working Paper

Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained On Docked Poses

Fergus Boyles, Charlotte M Deane, Garrett Morris

Version 1 posted 27 January 2021

752

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Theoretical and Computational Chemistry

Working Paper

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

Rishal Aggarwal, David R. Koes

Version 2 posted 03 March 2020

2,637

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Biological and Medicinal Chemistry

Working Paper

Computational Drug Repurposing Studies on SARS-CoV-2 Protein Targets

Guangfeng Zhou, Lance Stewart, Gabriella Reggiano, Frank DiMaio

Version 1 posted 18 May 2020

1,049

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Theoretical and Computational Chemistry

Working Paper

Phytochemical Drug Discovery for COVID-19 Using High-resolution Computational Docking and Machine Learning Assisted Binder Prediction

Zirui Wang, Theodore Belecciu, Joelle Eaves, Mark Reimers, Michael Bachmann, Daniel Woldring

Version 2 posted 13 July 2022

792

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Theoretical and Computational Chemistry

Working Paper

Predicting Fragment Binding Modes Using Customized Lennard-Jones Potentials in Short Molecular Dynamics Simulations

Christopher Vorreiter, Dina Robaa, Wolfgang Sippl

Version 1 posted 06 November 2024

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6 results in Ligand docking in Keywords: Ligand docking

Homology Modeling of TMPRSS2 Yields Candidate Drugs That May Inhibit Entry of SARS-CoV-2 into Human Cells

Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained On Docked Poses

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

Computational Drug Repurposing Studies on SARS-CoV-2 Protein Targets

Phytochemical Drug Discovery for COVID-19 Using High-resolution Computational Docking and Machine Learning Assisted Binder Prediction

Predicting Fragment Binding Modes Using Customized Lennard-Jones Potentials in Short Molecular Dynamics Simulations

6 results in Keywords: Ligand docking