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Theoretical and Computational Chemistry

Working Paper

Screening of Clinically Approved and Investigation Drugs as Potential Inhibitors of SARS-CoV-2 Main Protease and Spike Receptor-Binding Domain Bound with ACE2 COVID19 Target Proteins: A Virtual Drug Repurposing Study

Serdar Durdagi, Busecan Aksoydan, Berna Dogan, Kader Sahin, Aida Shahraki, Necla Birgül-İyison

Version 2 posted 27 April 2020

3,532

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11

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Biological and Medicinal Chemistry

Working Paper

Selecting Machine-Learning Scoring Functions for Structure-Based Virtual Screening

Pedro Ballester

Version 1 posted 23 September 2020

912

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Biological and Medicinal Chemistry

Working Paper

In Silico Pharmacophore Study and Structural Optimization of Nafamostat Yield Potentially Novel Transmembrane Protease Serine 2 (TMPRSS2) Inhibitors Which Block the Entry of SARS-CoV-2 Virus into Human Cells

Bach Nguyen

Version 1 posted 21 May 2020

922

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Biological and Medicinal Chemistry

Working Paper

Flavonoids from Uvaria alba attenuate LPS-induced inflammatory responses by suppressing NF-κB activation in RAW 264.7 macrophages: In silico and in vitro perspectives

Kin Israel Notarte, Mark Tristan Quimque, Imee Macaranas, Abbas Khan, Adriel Pastrana, Oliver Villaflores, Hans Christian Arturo, Delfin Yñigo Pilapil, Sophia Morgan Tan, Dong-Qing Wei, Arlette Wenzel-Storjohann, Deniz Tasdemir, Yung Hyun Choi, Allan Patrick Macabeo

Version 1 posted 19 January 2022

430

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Theoretical and Computational Chemistry

Working Paper

Modeling the expansion of virtual screening libraries

Jiankun Lyu, John Irwin, Brian Shoichet

Version 2 posted 04 August 2022

1,052

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1

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Biological and Medicinal Chemistry

Working Paper

COVID-19 Omicron variant-inhibitory in silico evidence for phytocompounds of an ancient Ayurvedic formulation

Sharanya CS, Abhitaj J, Sabu A, Haridas M

Version 1 posted 23 February 2022

411

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Biological and Medicinal Chemistry

Working Paper

DockOpt: A Tool for Automatic Optimization of Docking Models

Ian Knight, Khanh Tang, Olivier Mailhot, John Irwin

Version 3 posted 12 September 2023

1,249

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1

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Theoretical and Computational Chemistry

Working Paper

Uni-Dock: A GPU-Accelerated Docking Program Enables Ultra-Large Virtual Screening

Yuejiang Yu, Chun Cai, Zhengdan Zhu, Hang Zheng

Version 1 posted 19 July 2022

2,434

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4

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Theoretical and Computational Chemistry

Working Paper

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

J. Harry Moore, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter

Version 1 posted 01 February 2022

733

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1

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Materials Chemistry

Working Paper

Locating Guest Molecules inside Metal-Organic Framework Pores with a Multilevel Computational Approach

Michelle Ernst, Tomasz Poręba, Lars Gnägi, Ganna Gryn'ova

Version 2 posted 09 November 2022

591

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135 results in molecular docking in Keywords: molecular docking

Screening of Clinically Approved and Investigation Drugs as Potential Inhibitors of SARS-CoV-2 Main Protease and Spike Receptor-Binding Domain Bound with ACE2 COVID19 Target Proteins: A Virtual Drug Repurposing Study

Selecting Machine-Learning Scoring Functions for Structure-Based Virtual Screening

In Silico Pharmacophore Study and Structural Optimization of Nafamostat Yield Potentially Novel Transmembrane Protease Serine 2 (TMPRSS2) Inhibitors Which Block the Entry of SARS-CoV-2 Virus into Human Cells

Flavonoids from Uvaria alba attenuate LPS-induced inflammatory responses by suppressing NF-κB activation in RAW 264.7 macrophages: In silico and in vitro perspectives

Modeling the expansion of virtual screening libraries

COVID-19 Omicron variant-inhibitory in silico evidence for phytocompounds of an ancient Ayurvedic formulation

DockOpt: A Tool for Automatic Optimization of Docking Models

Uni-Dock: A GPU-Accelerated Docking Program Enables Ultra-Large Virtual Screening

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

Locating Guest Molecules inside Metal-Organic Framework Pores with a Multilevel Computational Approach

135 results in Keywords: molecular docking