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

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

324

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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

435

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Biological and Medicinal Chemistry

Working Paper

Utilization of an Optimized AlphaFold Protein Model for Structure-Based Design of a Selective HDAC11 Inhibitor with Anti-neuroblastoma Activity

Fady Baselious, Sebastian Hilscher, Sven Hagemann, Sunita Tripathee, Dina Robaa, Cyril Barinka, Stefan Hüttelmaier, Mike Schutkowski, Wolfgang Sippl

Version 1 posted 09 January 2024

287

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Biological and Medicinal Chemistry

Working Paper

Evolutionary-docking targeting bacterial FtsZ

julio coll

Version 1 posted 07 March 2023

214

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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

153

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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

227

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Theoretical and Computational Chemistry

Working Paper

Improving Ligand-Ranking of AutoDock Vina by Changing the Empirical Parameters

T. Ngoc Han Pham, Trung Hai Nguyen, Nguyen Minh Tam, Thien Y Vu, Nhat Truong Pham, Nguyen Truong Huy, Binh Khanh Mai, Nguyen Thanh Tung, Minh Quan Pham, Van V. Vu, Son Tung Ngo

Version 2 posted 12 October 2021

2,737

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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

580

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Citations

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

239

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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

266

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

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

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

Utilization of an Optimized AlphaFold Protein Model for Structure-Based Design of a Selective HDAC11 Inhibitor with Anti-neuroblastoma Activity

Evolutionary-docking targeting bacterial FtsZ

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

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

Improving Ligand-Ranking of AutoDock Vina by Changing the Empirical Parameters

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

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

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

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