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Theoretical and Computational Chemistry

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Identification of Potential Molecules Against COVID-19 Main Protease Through Structure-Guided Virtual Screening Approach

Lovika Mittal, Anita Kumari, Mitul Srivastava, Mrityunjay Singh, Shailendra Asthana

Version 2 posted 10 April 2020

1,930

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5

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Biological and Medicinal Chemistry

Working Paper

An Online Repository of Solvation Thermodynamic and Structural Maps of SARS-CoV-2 Targets

Brian Olson, Anthony Cruz, Lieyang Chen, Mossa Ghattas, Yeonji Ji, Kunhui Huang, Daniel J. McKay, Tom Kurtzman

Version 1 posted 13 May 2020

735

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Biological and Medicinal Chemistry

Working Paper

ChemBioServer 2.0: An Advanced Web Server for Filtering, Clustering and Networking of Chemical Compounds Facilitating Both Drug Discovery and Repurposing

Evangelos Karatzas, Juan Eiros Zamora, Emmanouil Athanasiadis, Dimitris Dellis, Zoe Cournia, George Spyrou

Version 1 posted 08 July 2019

785

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Biological and Medicinal Chemistry

Working Paper

A Probabilistic Molecular Fingerprint for Big Data Settings

Daniel Probst, Jean-Louis Reymond

Version 1 posted 09 October 2018

1,121

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Biological and Medicinal Chemistry

Working Paper

Identification of a Potent Inhibitor Targeting the Spike Protein of Pandemic Human Coronavirus, SARS-CoV-2 by Computational Methods

SRUTHI UNNI, Snehal Aouti, Padmanabhan Balasundaram

Version 1 posted 27 April 2020

1,468

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5

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Biological and Medicinal Chemistry

Working Paper

SARS-CoV-2 Pocketome: Severe Acute Respiratory Syndrome Coronavirus 2, Pockets Identification for Antiviral & Antimicrobial Phytomolecules and Drug Repurposing

Akhil Kumar, Ajit Kumar Shasany

Version 1 posted 23 June 2020

681

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2

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Theoretical and Computational Chemistry

Working Paper

Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion Compounds

Anh-Tien Ton, Francesco Gentile, Michael Hsing, Fuqiang Ban, Artem Cherkasov

Version 1 posted 19 February 2020

2,702

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7

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Theoretical and Computational Chemistry

Working Paper

Building Attention and Edge Convolution Neural Networks for Bioactivity and Physical-Chemical Property Prediction

Michael Withnall, Edvard Lindelöf, Ola Engkvist, Hongming Chen

Version 2 posted 19 December 2019

1,523

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1

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Biological and Medicinal Chemistry

Working Paper

AMPA GluA2 subunit competitive inhibitors for PICK1 PDZ domain: Pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation, and ADME studies

Shravan B. Rathod, Pravin B. Prajapati, Ranjan Pal, Mohmedyasin F. Mansuri

Version 3 posted 12 October 2021

953

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Analytical Chemistry

Working Paper

Systemic in Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web Server

Chi Xu, Zunhui Ke, Chuandong Liu, Zhihao Wang, Denghui Liu, Lei Zhang, Jingning Wang, Wenjun He, Zhimeng Xu, Yanqing Li, Yanan Yang, Zhaowei Huang, Panjing Lv, Xin Wang, Dali Han, Yan Li, Nan Qiao, Bing Liu

Version 1 posted 03 April 2020

1,334

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2

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Refine Search

141 results in Virtual Screening in Keywords: Virtual Screening

Identification of Potential Molecules Against COVID-19 Main Protease Through Structure-Guided Virtual Screening Approach

An Online Repository of Solvation Thermodynamic and Structural Maps of SARS-CoV-2 Targets

ChemBioServer 2.0: An Advanced Web Server for Filtering, Clustering and Networking of Chemical Compounds Facilitating Both Drug Discovery and Repurposing

A Probabilistic Molecular Fingerprint for Big Data Settings

Identification of a Potent Inhibitor Targeting the Spike Protein of Pandemic Human Coronavirus, SARS-CoV-2 by Computational Methods

SARS-CoV-2 Pocketome: Severe Acute Respiratory Syndrome Coronavirus 2, Pockets Identification for Antiviral & Antimicrobial Phytomolecules and Drug Repurposing

Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion Compounds

Building Attention and Edge Convolution Neural Networks for Bioactivity and Physical-Chemical Property Prediction

AMPA GluA2 subunit competitive inhibitors for PICK1 PDZ domain: Pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation, and ADME studies

Systemic in Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web Server

141 results in Keywords: Virtual Screening