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Theoretical and Computational Chemistry

Working Paper

Simultaneous Optimization of Donor/acceptor Pairs and Device Specifications for Non-Fullerene Organic Solar Cells Using a QSPR Model with Morphological Descriptors

Yaping Wen, Bohan Yan, Theophile Gaudin, Jing Ma, Haibo Ma

Version 1 posted 07 April 2021

313

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Biological and Medicinal Chemistry

Working Paper

Virtual Screening and Free Energy Estimation for Identifying Mycobacterium Tuberculosis Flavoenzyme DprE1 Inhibitors

Niranjan Kumar, Rakesh Srivastava, Amresh Prakash, Andrew M Lynn

Version 1 posted 18 August 2020

655

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Biological and Medicinal Chemistry

Working Paper

An Experimental Toolbox for Structure-Based Hit Discovery for P. Aeruginosa FabF, a Promising Target for Antibiotics

Ludvik Olai Espeland, Charis Georgiou, Raphael Klein, Hemalatha Bhukya, Bengt Erik Haug, Jarl Underhaug, Prathama S. Mainkar, Ruth Brenk

Version 1 posted 03 May 2021

336

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Biological and Medicinal Chemistry

Working Paper

Prediction of SARS-CoV-2 Main Protease Inhibitors from Several Medicinal Plant Compounds by Drug Repurposing and Molecular Docking Approach.

Sayma Farabi, Nihar Ranjan Saha, Noushin Anika Khan, Md. Hasanuzzaman

Version 1 posted 08 June 2020

1,187

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1

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Theoretical and Computational Chemistry

Working Paper

Computational Search for Potential COVID-19 Drugs from FDA-Approved Drugs and Small Molecules of Natural Origin Identifies Several Anti-Virals and Plant Products

Abhishek Sharma, Vikas Tiwari, Ramanathan Sowdhamini

Version 1 posted 09 April 2020

1,527

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3

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Biological and Medicinal Chemistry

Working Paper

In silico screening for natural ligands to non-structural nsp7 conformers of SARS coronaviruses

Rafael Blasco, Julio Coll

Version 2 posted 11 December 2020

881

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Biological and Medicinal Chemistry

Working Paper

High Throughput in Silico Identification of Novel Phytochemical Inhibitors for the Master Regulator of Inflammation (TNFα)

Pratap Kumar Parida, Dipak Paul, Debamitra Chakravorty

Version 2 posted 16 March 2021

604

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Biological and Medicinal Chemistry

Working Paper

Drug Repurposing for Covid-19: Discovery of Potential Small-Molecule Inhibitors of Spike Protein-ACE2 Receptor Interaction Through Virtual Screening and Consensus Scoring

Sachin Patil, Jeremy Hofer, Pedro J. Ballester, Elena Fattakhova, Juliette DiFlumeri, Autumn Campbell, Michael Oravic

Version 1 posted 17 June 2020

1,802

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6

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Theoretical and Computational Chemistry

Working Paper

Virtual Drug Repurposing Study Against SARS-CoV-2 TMPRSS2 Target

Serdar Durdagi

Version 1 posted 09 June 2020

581

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Biological and Medicinal Chemistry

Working Paper

Repurposing of FDA Approved Drugs for the Identification of Potential Inhibitors of SARS-CoV-2 Main Protease

Abhik Kumar Ray, Parth Sarthi Sen Gupta, Saroj Kumar Panda, Satyaranjan Biswal, Malay Kumar Rana

Version 2 posted 14 May 2020

1,223

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2

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Refine Search

143 results in Virtual Screening in Keywords: Virtual Screening

Simultaneous Optimization of Donor/acceptor Pairs and Device Specifications for Non-Fullerene Organic Solar Cells Using a QSPR Model with Morphological Descriptors

Virtual Screening and Free Energy Estimation for Identifying Mycobacterium Tuberculosis Flavoenzyme DprE1 Inhibitors

An Experimental Toolbox for Structure-Based Hit Discovery for P. Aeruginosa FabF, a Promising Target for Antibiotics

Prediction of SARS-CoV-2 Main Protease Inhibitors from Several Medicinal Plant Compounds by Drug Repurposing and Molecular Docking Approach.

Computational Search for Potential COVID-19 Drugs from FDA-Approved Drugs and Small Molecules of Natural Origin Identifies Several Anti-Virals and Plant Products

In silico screening for natural ligands to non-structural nsp7 conformers of SARS coronaviruses

High Throughput in Silico Identification of Novel Phytochemical Inhibitors for the Master Regulator of Inflammation (TNFα)

Drug Repurposing for Covid-19: Discovery of Potential Small-Molecule Inhibitors of Spike Protein-ACE2 Receptor Interaction Through Virtual Screening and Consensus Scoring

Virtual Drug Repurposing Study Against SARS-CoV-2 TMPRSS2 Target

Repurposing of FDA Approved Drugs for the Identification of Potential Inhibitors of SARS-CoV-2 Main Protease

143 results in Keywords: Virtual Screening