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Theoretical and Computational Chemistry

Working Paper

D3R Grand Challenge 4: Ligand Similarity and MM-GBSA-Based Pose Prediction and Affinity Ranking for BACE-1 Inhibitors

Sukanya Sasmal, Léa El Khoury, David Mobley

Version 2 posted 18 September 2019

727

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Theoretical and Computational Chemistry

Working Paper

Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network Algorithms

Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli

Version 1 posted 10 November 2020

632

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1

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Biological and Medicinal Chemistry

Working Paper

Antiretroviral Drug Activity and Potential for Pre-Exposure Prophylaxis Against COVID-19 and HIV Infection

Dennis C. Copertino Jr., Bruno Lima, Rodrigo Duarte, Timothy Wilkin, Roy Gulick, Miguel de Mulder Rougvie, Douglas Nixon

Version 1 posted 07 May 2020

1,302

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2

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Biological and Medicinal Chemistry

Working Paper

Teaching Enzyme Catalysis Using an Open Source Framework for Interactive Molecular Dynamics in Virtual Reality

Simon Bennie, Kara Ranaghan, Helen Deeks, Heather Goldsmith, Mike O'Connor, Adrian Mulholland, David Glowacki

Version 1 posted 11 March 2019

1,035

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Biological and Medicinal Chemistry

Working Paper

Kinase Inhibitors Can Inhibit SARS-CoV-2 Mpro: A Theoretical Study

BN Acharya

Version 1 posted 26 August 2020

608

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1

Citations

Biological and Medicinal Chemistry

Working Paper

pH Dependent Differential Binding Behavior of Prtotease Inhibitor Molecular Drugs for SARS-COV-2

Hamdullah Khadim Sheikh, Tanzila Arshad, Zainab Sher Mohammad, Iqra Arshad, Mohtasheemul Hassan

Version 1 posted 20 March 2020

1,151

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2

Citations

Biological and Medicinal Chemistry

Working Paper

Virtual Screening, Molecular Docking and Dynamic Simulation of Shikimate Kinase from Mycobacterium Tuberculosis Using in Silico Approach

Mustafa Alhaji Isa

Version 1 posted 17 June 2020

555

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Theoretical and Computational Chemistry

Working Paper

Erythrinin C, From The Root of Pueraria Peduncularis, is a Potential Antagonist Against DHODH, A Therapeutic Target in Acute Myeloid Leukemia: An In Silico Study

Toluwalase Abolarinwa

Version 1 posted 11 January 2021

319

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Theoretical and Computational Chemistry

Working Paper

Using a Genetic Algorithm to Find Molecules with Good Docking Scores

Casper Steinmann, Jan H. Jensen

Version 2 posted 29 January 2021

1,005

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1

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Biological and Medicinal Chemistry

Working Paper

Molecular Docking and Dynamic Simulation of UDP-N-Acetylenolpyruvoylglucosamine Reductase (MurB) Obtained from Mycobacterium Tuberculosis Using in Silico Approach

Mustafa Alhaji Isa, Mohammed Mustapha Mohammed

Version 1 posted 25 June 2020

507

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Refine Search

95 results in Docking in Keywords: Docking

D3R Grand Challenge 4: Ligand Similarity and MM-GBSA-Based Pose Prediction and Affinity Ranking for BACE-1 Inhibitors

Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network Algorithms

Antiretroviral Drug Activity and Potential for Pre-Exposure Prophylaxis Against COVID-19 and HIV Infection

Teaching Enzyme Catalysis Using an Open Source Framework for Interactive Molecular Dynamics in Virtual Reality

Kinase Inhibitors Can Inhibit SARS-CoV-2 Mpro: A Theoretical Study

pH Dependent Differential Binding Behavior of Prtotease Inhibitor Molecular Drugs for SARS-COV-2

Virtual Screening, Molecular Docking and Dynamic Simulation of Shikimate Kinase from Mycobacterium Tuberculosis Using in Silico Approach

Erythrinin C, From The Root of Pueraria Peduncularis, is a Potential Antagonist Against DHODH, A Therapeutic Target in Acute Myeloid Leukemia: An In Silico Study

Using a Genetic Algorithm to Find Molecules with Good Docking Scores

Molecular Docking and Dynamic Simulation of UDP-N-Acetylenolpyruvoylglucosamine Reductase (MurB) Obtained from Mycobacterium Tuberculosis Using in Silico Approach

95 results in Keywords: Docking