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

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

325

Downloads

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

406

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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

240

Downloads

Biological and Medicinal Chemistry

Working Paper

Evolutionary-docking targeting bacterial FtsZ

julio coll

Version 1 posted 07 March 2023

194

Downloads

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

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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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

221

Downloads

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

2,666

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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

146

Downloads

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

556

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

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

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

Could Acinetobacter baumannii Lol-abaucin docking be improved?

Evolutionary-docking targeting bacterial FtsZ

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

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

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

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