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Theoretical and Computational Chemistry

Working Paper

Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results

Laura Shub, Magdalena Korczynska, Duncan F. Muir, Fang-Yu Lin, Alan M. Mathiowetz, Michael J. Keiser

Version 1 posted 10 December 2024

169

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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

1,355

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2

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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

752

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Chemical Engineering and Industrial Chemistry

Working Paper

Persistent Homology for Virtual Screening

Bryn Keller, Michael Lesnick, Theodore L. Willke

Version 3 posted 05 October 2018

2,297

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1

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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

2,728

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7

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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

1,144

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Theoretical and Computational Chemistry

Working Paper

Finding Potent Inhibitors Against SARS-CoV-2 Main Protease Through Virtual Screening, ADMET, and Molecular Dynamic Simulation Studies

Rajarshi Roy, Md Fulbabu Sk, Nisha Amarnath Jonniya, Sayan Poddar, Parimal Kar

Version 1 posted 24 July 2020

747

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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

698

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2

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Biological and Medicinal Chemistry

Working Paper

A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening

Christoph Gorgulla, Krishna PadmanabhaDas, Kendra E. Leigh, Marco Cespugli, Patrick D. Fischer, Zi-Fu Wang, Guilhem Tesseyre, Shreya Pandita, Alec Shnapir, Anthony Calderaio, Colin Hutcheson, Minko Gechev, Alexander Rose, Noam Lewis, Erez Yaffe, Roni Luxenburg, Henry D. Herce, Vedat Durmaz, Thanos D. Halazonetis, Konstantin Fackeldey, Justin J. Patten, Alexander Chuprina, Igor Dziuba, Alla Plekhova, Yurii Moroz, Dmytro Radchenko, Olga Tarkhanova, Irina Yavnyuk, Christian C. Gruber, Ryan Yust, Dave Payne, Anders M. Näär, Mark N. Namchuk, Robert A. Davey, Gerhard Wagner, Jamie Kinney, Haribabu Arthanari

Version 1 posted 24 July 2020

1,842

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Theoretical and Computational Chemistry

Working Paper

Automated Framework for Developing Predictive Machine Learning Models for Data-Driven Drug Discovery

Bruno J. Neves, José T. Moreira-Filho, Arthur C. Silva, Joyce V. V. B. Borba, Melina Mottin, Vinicius Alves, Rodolpho C. Braga, Eugene Muratov, Carolina Andrade

Version 1 posted 07 May 2020

833

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1

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145 results in virtual screening in Keywords: virtual screening

Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results

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

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

Persistent Homology for Virtual Screening

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

A Probabilistic Molecular Fingerprint for Big Data Settings

Finding Potent Inhibitors Against SARS-CoV-2 Main Protease Through Virtual Screening, ADMET, and Molecular Dynamic Simulation Studies

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

A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening

Automated Framework for Developing Predictive Machine Learning Models for Data-Driven Drug Discovery

145 results in Keywords: virtual screening