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

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

409

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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

2,681

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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

222

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Biological and Medicinal Chemistry

Working Paper

Could Acinetobacter baumannii Lol-abaucin docking be improved?

julio coll

Version 1 posted 28 June 2023

248

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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

265

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Theoretical and Computational Chemistry

Working Paper

AI-driven drug discovery: identification and optimization of ALDH3A1 selective inhibitors with nanomolar activity

Sankalp Jain, Adam Yasgar, Anu Dalal, Marissa Davies, Aleksandra Nilova, Natalia Martinez, Anton Simeonov, Ganesha Rai, Alexey Zakharov

Version 2 posted 01 November 2024

337

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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

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

318

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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

231

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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

560

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

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

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

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

Could Acinetobacter baumannii Lol-abaucin docking be improved?

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

AI-driven drug discovery: identification and optimization of ALDH3A1 selective inhibitors with nanomolar activity

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

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

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

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

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