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13 results in Keywords: nCov2019, nCov-2019, COVID2019, Drug Repurposing, Docking

Theoretical and Computational Chemistry

Working Paper

SE(3) Equivariant Topologies for Structure-based Drug Discovery

Alvaro Prat, Hisham Abdel Aty, Aurimas Pabrinkis, Orestis Bastas, Tanya Paquet, Gintautas Kamuntavičius, Roy Tal

Version 1 posted 18 October 2024

267

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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

228

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Citations

Biological and Medicinal Chemistry

Working Paper

Could Acinetobacter baumannii Lol-abaucin docking be improved?

julio coll

Version 1 posted 28 June 2023

234

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Biological and Medicinal Chemistry

Working Paper

Evolutionary-docking targeting bacterial FtsZ

julio coll

Version 1 posted 07 March 2023

191

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Biological and Medicinal Chemistry

Working Paper

Repurposing of drugs for combined treatment of COVID 19 cytokine storm using machine learning

Igor Tsigelny, Maanaskumar Gantla, Valentina Kouznetsova

Version 1 posted 18 August 2022

220

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Theoretical and Computational Chemistry

Working Paper

iEdgeDTA: integrated edge information and 1D graph convolutional neural networks for binding affinity prediction

Natchanon suviriyapaisal, Duangdao wichadakul

Version 1 posted 20 February 2023

317

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Biological and Medicinal Chemistry

Working Paper

New star-shaped ligands generated by evolutionary fitting the Omicron spike inner-cavity

julio coll

Version 1 posted 25 April 2023

145

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Theoretical and Computational Chemistry

Working Paper

Quick and Efficient Quantitative Predictions of Androgen Receptor Binding Affinity for Screening Endocrine Disruptor Chemicals Using 2D-QSAR and Chemical Read-Across

Arkaprava Banerjee, Priyanka De, Vinay Kumar, Supratik Kar, Kunal Roy

Version 1 posted 21 April 2022

551

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Citations

Theoretical and Computational Chemistry

Working Paper

Assessing the Performance of Docking, FEP, and MM/GBSA Methods on a Series of KLK6 Inhibitors

Wemenes José Lima Silva, Renato Ferreira de Freitas

Version 1 posted 17 April 2023

405

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Biological and Medicinal Chemistry

Working Paper

A Molecular Docking and Dynamic Simulation Study for the Inhibition of Porcine Corona Virus: Drug Repurposing Approach

Anupama Tiwari, Shweta Mishra, G. N. Darwhekar, Suman Mukhopadhyay

Version 2 posted 20 February 2023

228

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13 results in nCov2019, nCov-2019, COVID2019, Drug Repurposing, Docking in Keywords: nCov2019, nCov-2019, COVID2019, Drug Repurposing, Docking

SE(3) Equivariant Topologies for Structure-based Drug Discovery

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

Could Acinetobacter baumannii Lol-abaucin docking be improved?

Evolutionary-docking targeting bacterial FtsZ

Repurposing of drugs for combined treatment of COVID 19 cytokine storm using machine learning

iEdgeDTA: integrated edge information and 1D graph convolutional neural networks for binding affinity prediction

New star-shaped ligands generated by evolutionary fitting the Omicron spike inner-cavity

Quick and Efficient Quantitative Predictions of Androgen Receptor Binding Affinity for Screening Endocrine Disruptor Chemicals Using 2D-QSAR and Chemical Read-Across

Assessing the Performance of Docking, FEP, and MM/GBSA Methods on a Series of KLK6 Inhibitors

A Molecular Docking and Dynamic Simulation Study for the Inhibition of Porcine Corona Virus: Drug Repurposing Approach

13 results in Keywords: nCov2019, nCov-2019, COVID2019, Drug Repurposing, Docking