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Theoretical and Computational Chemistry

Working Paper

OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design

Mariya Popova, Boris Ginsburg, Alexander Tropsha, Olexandr Isayev

Version 1 posted 23 July 2020

1,741

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Theoretical and Computational Chemistry

Working Paper

A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

Maria Korshunova, Niles Huang, Stephen Capuzzi, Dmytro S. Radchenko, Olena Savych, Yuriy S. Moroz, Carrow Wells, Timothy M. Willson, Alexander Tropsha, Olexandr Isayev

Version 1 posted 24 February 2021

1,163

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4

Citations

Theoretical and Computational Chemistry

Working Paper

AI-driven discovery of synergistic drug combinations against pancreatic cancer

Mohsen Pourmousa, Sankalp Jain, Elena Barnaeva, Wengong Jin, Joshua Hochuli, Zina Itkin, Travis Maxfield, Cleber Melo-Filho, Andrew Thieme, Kelli Wilson, Carleen Klumpp-Thomas, Sam Michael, Noel Southall, Tommi Jaakkola, Eugene Muratov, Regina Barzilay, Alexander Tropsha, Marc Ferrer, Alexey Zakharov

Version 1 posted 30 April 2024

429

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Agriculture and Food Chemistry

Working Paper

Proving the Potential: External Validation of STopTox as in Silico Alternative to Animal Toxicity Testing

Ricardo Scheufen Tieghi, Cleber Melo Filho, Holli-Joi Martin, Jose Teofilo Morera Filho, Tripp LaPratt, Dave Allen, Judy Strickland, Alexander Tropsha, Nicole Kleinstreuer, Eugene Muratov

Version 1 posted 04 September 2024

169

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Theoretical and Computational Chemistry

Working Paper

Sequence and structure conservation analysis of the key coronavirus proteins supports the feasibility of discovering broad-spectrum antiviral medications.

Cleber Melo-Filho, Tesia Bobrowski, Holli-Joi Martin, Zoe Sessions, Konstantin Popov, Nathaniel Moorman, Ralph Baric, Eugene Muratov, Alexander Tropsha

Version 1 posted 14 March 2022

446

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1

Citations

Biological and Medicinal Chemistry

Working Paper

STOPLIGHT: A Hit Scoring Calculator

James Wellnitz, Holli-Joi Martin, Mohammad Hossain, Marielle Rath, Colton Fox, Konstantin Popov, Timothy Willson, Eugene Muratov, Alexander Tropsha

Version 1 posted 24 August 2023

322

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Biological and Medicinal Chemistry

Working Paper

Enabling Open Machine Learning of DNA Encoded Library Selections to Accelerate the Discovery of Small Molecule Protein Binders

James Wellnitz, Shabbir Ahmad, Nabin Begale, Jermiah Joseph, Hong Zeng, Albina Bolotokova, Aiping Dong, Shaghayegh Reza, Pegah Ghiabi, Gibson Elisa, Xuemin Cheng, Guiping Tu, Xianyang Li, Jian Liu, Dengfeng Dou, Jin Li, Rachel J. Harding, Aled M. Edwards, Benjamin Haibe-Kains, Levon Halabelian, Alexander Tropsha, Rafael Couñago

Version 1 posted 18 October 2024

436

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Theoretical and Computational Chemistry

Working Paper

Computational Models Identify Several FDA Approved or Experimental Drugs as Putative Agents Against SARS-CoV-2

Tesia Bobrowski, Vinicius Alves, Cleber C. Melo-Filho, Daniel Korn, Scott S. Auerbach, Charles Schmitt, Eugene Muratov, Alexander Tropsha

Version 1 posted 22 April 2020

1,612

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3

Citations

Biological and Medicinal Chemistry

Working Paper

COVID-KOP: Integrating Emerging COVID-19 Data with the ROBOKOP Database

Daniel Korn, Tesia Bobrowski, Michael Li, Yaphet Kebede, Patrick Wang, Phillips Owen, Gaurav Vaidya, Eugene Muratov, Rada Chirkova, Cristopher Bizon, Alexander Tropsha

Version 1 posted 18 June 2020

822

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Theoretical and Computational Chemistry

Working Paper

STopTox: An In-Silico Alternative to Animal Testing for Acute Systemic and TOPical TOXicity

Joyce V. V. B. Borba, Vinicius Alves, Rodolpho Braga, Daniel Korn, Kirsten Overdahl, Arthur C. Silva, Steven Hall, Erik Overdahl, Judy Strickland, DAvid Allen, Nicole Kleinstreuer, Carolina Andrade, Eugene Muratov, Alexander Tropsha

Version 1 posted 25 November 2020

958

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2

Citations

Refine Search

19 results in Alexander Tropsha in Authors: Alexander Tropsha

OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design

A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

AI-driven discovery of synergistic drug combinations against pancreatic cancer

Proving the Potential: External Validation of STopTox as in Silico Alternative to Animal Toxicity Testing

Sequence and structure conservation analysis of the key coronavirus proteins supports the feasibility of discovering broad-spectrum antiviral medications.

STOPLIGHT: A Hit Scoring Calculator

Enabling Open Machine Learning of DNA Encoded Library Selections to Accelerate the Discovery of Small Molecule Protein Binders

Computational Models Identify Several FDA Approved or Experimental Drugs as Putative Agents Against SARS-CoV-2

COVID-KOP: Integrating Emerging COVID-19 Data with the ROBOKOP Database

STopTox: An In-Silico Alternative to Animal Testing for Acute Systemic and TOPical TOXicity

19 results in Authors: Alexander Tropsha