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Biological and Medicinal Chemistry

Working Paper

Protein Footprinting, Conformational Dynamics and Interface-Adjacent Neutralization ‘Hotspots’ in the SARS-CoV-2 Spike Protein Receptor Binding Domain / Human ACE2 Interaction

Dominic Narang, Matthew Balmer, D. Andrew James, Derek Wilson

Version 1 posted 18 December 2020

447

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Biological and Medicinal Chemistry

Working Paper

The Structure-Based Design of SARS-CoV-2 Nsp14 Methyltransferase Ligands Yields Nanomolar Inhibitors

Tomáš Otava, Michal Šála, Fengling Li, Jindřich Fanfrlík, Kanchan Devkota, Paknoosh Pakarian, Pavel Hobza, Masoud Vedadi, Evzen Boura, Radim Nencka

Version 1 posted 23 February 2021

585

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2

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Biological and Medicinal Chemistry

Working Paper

A machine learning platform to estimate anti-SARS-CoV-2 activities

Govinda KC, Giovanni Bocci, Srijan Verma, Mahmudulla Hassan, Jayme Holmes, Jeremy Yang, suman sirimulla, Tudor I. Oprea

Version 3 posted 19 March 2021

1,291

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Analytical Chemistry

Working Paper

Systemic in Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web Server

Chi Xu, Zunhui Ke, Chuandong Liu, Zhihao Wang, Denghui Liu, Lei Zhang, Jingning Wang, Wenjun He, Zhimeng Xu, Yanqing Li, Yanan Yang, Zhaowei Huang, Panjing Lv, Xin Wang, Dali Han, Yan Li, Nan Qiao, Bing Liu

Version 1 posted 03 April 2020

1,299

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2

Citations

Biological and Medicinal Chemistry

Working Paper

Repurposing Simeprevir, Calpain Inhibitor IV and a Cathepsin F Inhibitor Against SARS-CoV-2: A Study Using in Silico Pharmacophore Modeling and Docking Methods

Abhithaj J, Dileep Francis, Sharanya C.S, arun kumar, Sadasivan C, Jayadevi Variyar

Version 1 posted 18 May 2020

900

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Theoretical and Computational Chemistry

Working Paper

Allosteric Regulation of SARS-CoV-2 Protease: Towards Informed Structure-Based Drug Discovery

Khaled Abdel-Maksoud, Mohamed Ali al-Badri, Christian Lorenz, Jonathan W. Essex

Version 2 posted 21 September 2020

1,138

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Theoretical and Computational Chemistry

Working Paper

Identification of Potential Molecules Against COVID-19 Main Protease Through Structure-Guided Virtual Screening Approach

Lovika Mittal, Anita Kumari, Mitul Srivastava, Mrityunjay Singh, Shailendra Asthana

Version 2 posted 10 April 2020

1,835

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5

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Organic Chemistry

Working Paper

Progress Towards a Large-Scale Synthesis of Molnupiravir (MK-4482, EIDD-2801) from Cytidine

Grace P. Ahlqvist, Catherine P. McGeough, Chris Senanayake, Joseph D. Armstrong, Ajay Yadaw, Sarabindu Roy, Saeed Ahmad, David R. Snead, Tim Jamison

Version 1 posted 16 February 2021

1,661

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1

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Biological and Medicinal Chemistry

Working Paper

How Does Arbidol Inhibit the Novel Coronavirus SARS-CoV-2? Atomistic Insights from Molecular Dynamics Simulations

Aditya Padhi, Aniruddha Seal, Timir Tripathi

Version 1 posted 15 June 2020

1,176

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5

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Biological and Medicinal Chemistry

Working Paper

Poly-L-lysine Glycoconjugates Inhibit DC-SIGN-mediated Attachment of Pandemic Viruses

Jonathan Cramer, Butrint Aliu, Xiaohua Jiang, Timothy Sharpe, Lijuan Pang, Adrian Hadorn, Said Rabbani, Beat Ernst

Version 1 posted 09 October 2020

711

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Refine Search

274 results in COVID-19, SARS-CoV-2, protease, virtual screening, molecular docking in Keywords: COVID-19, SARS-CoV-2, protease, virtual screening, molecular docking

Protein Footprinting, Conformational Dynamics and Interface-Adjacent Neutralization ‘Hotspots’ in the SARS-CoV-2 Spike Protein Receptor Binding Domain / Human ACE2 Interaction

The Structure-Based Design of SARS-CoV-2 Nsp14 Methyltransferase Ligands Yields Nanomolar Inhibitors

A machine learning platform to estimate anti-SARS-CoV-2 activities

Systemic in Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web Server

Repurposing Simeprevir, Calpain Inhibitor IV and a Cathepsin F Inhibitor Against SARS-CoV-2: A Study Using in Silico Pharmacophore Modeling and Docking Methods

Allosteric Regulation of SARS-CoV-2 Protease: Towards Informed Structure-Based Drug Discovery

Identification of Potential Molecules Against COVID-19 Main Protease Through Structure-Guided Virtual Screening Approach

Progress Towards a Large-Scale Synthesis of Molnupiravir (MK-4482, EIDD-2801) from Cytidine

How Does Arbidol Inhibit the Novel Coronavirus SARS-CoV-2? Atomistic Insights from Molecular Dynamics Simulations

Poly-L-lysine Glycoconjugates Inhibit DC-SIGN-mediated Attachment of Pandemic Viruses

274 results in Keywords: COVID-19, SARS-CoV-2, protease, virtual screening, molecular docking