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Theoretical and Computational Chemistry

Working Paper

Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results

Laura Shub, Magdalena Korczynska, Duncan F. Muir, Fang-Yu Lin, Alan M. Mathiowetz, Michael J. Keiser

Version 1 posted 10 December 2024

169

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Theoretical and Computational Chemistry

Working Paper

How Do Microbial Metabolites Interact with Their Protein Targets?

Mario Astigarraga, Andrés Sánchez-Ruiz, Aminata Diop-Aw, Raquel Quintero, Gonzalo Colmenarejo

Version 1 posted 15 October 2024

90

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Biological and Medicinal Chemistry

Working Paper

CANDOCK: Chemical Atomic Network Based Hierarchical Flexible Docking Algorithm Using Generalized Statistical Potentials

Jonathan Fine, Janez Konc, Ram Samudralal, Gaurav Chopra

Version 1 posted 15 October 2018

588

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Fragment Pose Prediction Using Non-Equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations

Nathan M. Lim, Meghan Osato, Gregory L. Warren, David L. Mobley

Version 2 posted 12 November 2019

573

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Biological and Medicinal Chemistry

Working Paper

Prediction of Dissociation Constant in Protein-Ligand Interaction

Masatoshi Kawashima

Version 1 posted 05 March 2021

887

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Biological and Medicinal Chemistry

Working Paper

Multiplexed Small Molecule Ligand Binding Assays by Affinity Labeling and DNA Sequence Analysis

Bo Cai, Casey Krusemark

Version 1 posted 08 April 2021

583

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Theoretical and Computational Chemistry

Working Paper

Computational Search for Potential COVID-19 Drugs from FDA-Approved Drugs and Small Molecules of Natural Origin Identifies Several Anti-Virals and Plant Products

Abhishek Sharma, Vikas Tiwari, Ramanathan Sowdhamini

Version 1 posted 09 April 2020

1,543

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Structural Analysis of COVID-19 Main Protease and its Interaction with the Inhibitor N3

Tika Ram Lamichhane, Madhav Prasad Ghimire

Version 1 posted 01 June 2020

1,022

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Elucidating the Multiple Roles of Hydration in Protein-Ligand Binding via Layerwise Relevance Propagation and Big Data Analytics

Markus Lill, Ying Yang, Amr Mahmoud, Matthew Masters

Version 1 posted 15 February 2019

774

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Theoretical and Computational Chemistry

Working Paper

Dynamic docking in protein-ligand modeling

Gordon Chalmers

Version 1 posted 28 June 2022

396

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1

Citations

Refine Search

19 results in Protein-ligand interactions in Keywords: Protein-ligand interactions

Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results

How Do Microbial Metabolites Interact with Their Protein Targets?

CANDOCK: Chemical Atomic Network Based Hierarchical Flexible Docking Algorithm Using Generalized Statistical Potentials

Fragment Pose Prediction Using Non-Equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations

Prediction of Dissociation Constant in Protein-Ligand Interaction

Multiplexed Small Molecule Ligand Binding Assays by Affinity Labeling and DNA Sequence Analysis

Computational Search for Potential COVID-19 Drugs from FDA-Approved Drugs and Small Molecules of Natural Origin Identifies Several Anti-Virals and Plant Products

Structural Analysis of COVID-19 Main Protease and its Interaction with the Inhibitor N3

Elucidating the Multiple Roles of Hydration in Protein-Ligand Binding via Layerwise Relevance Propagation and Big Data Analytics

Dynamic docking in protein-ligand modeling

19 results in Keywords: Protein-ligand interactions