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8 results in Keywords: virtual screening

Theoretical and Computational Chemistry

Working Paper

BAT2: An open-source tool for flexible, automated and low cost absolute binding free energy calculations

Germano Heinzelmann, David Huggins, Michael Gilson

Version 2 posted 22 February 2024

898

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Theoretical and Computational Chemistry

Working Paper

Effectiveness of molecular fingerprints for exploring the chemical space of natural products

Davide Boldini, Davide Ballabio, Viviana Consonni, Roberto Todeschini, Francesca Grisoni, Stephan Sieber

Version 2 posted 21 December 2023

551

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Theoretical and Computational Chemistry

Working Paper

Exploring the Mechanism of the Envelope Protein of SARS-CoV-2: A Molecular Dynamics Study

Sanika Dolas, Gaurav Sharma

Version 1 posted 06 November 2023

204

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Theoretical and Computational Chemistry

Working Paper

Virtual Screening and binding mode analysis of selected FDA approved drugs against PLpro target: An effort to identify therapeutics to combat COVID-19

Mitra Ashouri, Rohoullah Firouzi

Version 1 posted 02 February 2023

164

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Biological and Medicinal Chemistry

Working Paper

Comparative Structure Based Virtual Screening Utilizing Optimized AlphaFold Model Identifies Selective HDAC11 Inhibitor

Fady Baselious, Sebastian Hilscher, Dina Robaa, Cyril Barinka, Mike Schutkowski, Wolfgang Sippl

Version 2 posted 18 January 2024

241

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Citations

Biological and Medicinal Chemistry

Working Paper

Investigating the Structure-Activity Relationship of Laulimalides Marine Macrolides as Promising Inhibitors for SARS-CoV-2 Main Protease (Mpro)

Alaa M. Elgohary, Abdo A. Elfiky, Florbela Pereira, Mariam I. Gamal El-Din, Mohamed A. Tammam, Mohamed Sebak, Sherif I. Hamdallah, Emad Shehata, Amr El-Demerdash

Version 1 posted 08 May 2023

203

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Biological and Medicinal Chemistry

Working Paper

Investigating the Antiviral Therapeutic Potentialities of Marine Polycyclic Lamellarin Pyrrole Alkaloids as Promising Inhibitors for SARS-CoV-2 and Zika Main Proteases (Mpro)

Florbela Pereira, Loay Bedda, Mohamed A. Tammam, Abdul Kader Alabdullah, Reem K. Arafa, Amr El-Demerdash

Version 1 posted 03 October 2022

264

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Theoretical and Computational Chemistry

Working Paper

Large Scale Docking in the Cloud

John Irwin, Benjamin Tingle

Version 1 posted 10 January 2023

603

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8 results in virtual screening in Keywords: virtual screening

BAT2: An open-source tool for flexible, automated and low cost absolute binding free energy calculations

Effectiveness of molecular fingerprints for exploring the chemical space of natural products

Exploring the Mechanism of the Envelope Protein of SARS-CoV-2: A Molecular Dynamics Study

Virtual Screening and binding mode analysis of selected FDA approved drugs against PLpro target: An effort to identify therapeutics to combat COVID-19

Comparative Structure Based Virtual Screening Utilizing Optimized AlphaFold Model Identifies Selective HDAC11 Inhibitor

Investigating the Structure-Activity Relationship of Laulimalides Marine Macrolides as Promising Inhibitors for SARS-CoV-2 Main Protease (Mpro)

Investigating the Antiviral Therapeutic Potentialities of Marine Polycyclic Lamellarin Pyrrole Alkaloids as Promising Inhibitors for SARS-CoV-2 and Zika Main Proteases (Mpro)

Large Scale Docking in the Cloud

8 results in Keywords: virtual screening