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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

367

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Biological and Medicinal Chemistry

Working Paper

Identification of SARS-CoV-2 Papain-like protease (PLpro) inhibitors using combined computational approach

Milan Sencanski, Vladimir Perovic, Jelena Milicevic, Tamara Todorovic, Radivoje Prodanovic, Veljko Veljkovic, Slobodan Paessler, Sanja Glisic

Version 2 posted 04 October 2021

514

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Theoretical and Computational Chemistry

Working Paper

GB-Score: Minimally Designed Machine Learning Scoring Function Based on Distance-weighted Interatomic Contact Features

Milad Rayka, Rohoullah Firouzi

Version 1 posted 22 February 2022

455

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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

921

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1

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Physical Chemistry

Working Paper

Feedback inhibition of DszC, a crucial enzyme for crude oil biodessulfurization

Rui Pedro Pimenta das Neves, Bruno Miguel Viveiros Araújo, Maria João Ramos, Pedro Alexandrino Fernandes

Version 1 posted 03 March 2023

85

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Theoretical and Computational Chemistry

Working Paper

AIDrugApp: Artificial Intelligence-based Web-App for Virtual Screening of Inhibitors against SARS-COV-2

Divya Karade, Vikas Karade

Version 1 posted 02 December 2020

996

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Biological and Medicinal Chemistry

Working Paper

Screening of Anticancer Drugs as Potential Candidates to Target COVID-19 Disease

Gayatri Gurjar

Version 1 posted 14 May 2020

811

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Biological and Medicinal Chemistry

Working Paper

Structure, Dynamics, and Ligand Recognition of Human-Specific CHRFAM7A (Dupα7) Nicotinic Receptor Linked to Neuropsychiatric Disorders

Danlin Liu, Joao Victor de Souza Cunha, Ayaz Ahmed, Agnieszka K. Bronowska

Version 1 posted 01 March 2021

143

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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

868

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Biological and Medicinal Chemistry

Working Paper

In Silico Studies of the Biomolecular Interactions Between Natural Products and SARS-CoV-2 Main Protease

Wilmar Puma-Zamora, Fabian Jimenez, Jesus Antonio Alvarado-Huayhuaz, Gerson Cordova-Serrano, Pierre-Marie Allard, Mariano Prado Acosta, Gustavo E. Olivos-Ramirez, Héctor Condori-Alagón, Ihosvany Camps

Version 1 posted 08 October 2020

528

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120 results in Molecular docking in Keywords: Molecular docking

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

Identification of SARS-CoV-2 Papain-like protease (PLpro) inhibitors using combined computational approach

GB-Score: Minimally Designed Machine Learning Scoring Function Based on Distance-weighted Interatomic Contact Features

DockOpt: A Tool for Automatic Optimization of Docking Models

Feedback inhibition of DszC, a crucial enzyme for crude oil biodessulfurization

AIDrugApp: Artificial Intelligence-based Web-App for Virtual Screening of Inhibitors against SARS-COV-2

Screening of Anticancer Drugs as Potential Candidates to Target COVID-19 Disease

Structure, Dynamics, and Ligand Recognition of Human-Specific CHRFAM7A (Dupα7) Nicotinic Receptor Linked to Neuropsychiatric Disorders

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

In Silico Studies of the Biomolecular Interactions Between Natural Products and SARS-CoV-2 Main Protease

120 results in Keywords: Molecular docking