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Theoretical and Computational Chemistry

Working Paper

Viribus Unitis: Drug Combinations as a Treatment Against COVID-19

Eugene Muratov, Alexey Zakharov

Version 1 posted 20 April 2020

1,000

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4

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Biological and Medicinal Chemistry

Working Paper

Novel Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web-Tool for Triaging Compounds with Undesired PK Profiles

Marielle Rath, James Wellnitz, Holli-Joi Martin, Cleber Melo-Filho, Joshua Hochuli, Guilherme Martins da Silva, Jon-Michael Beasley, Travis Maxfield, Zoe Sessions, Konstantin Popov, Alexey Zakharov, Artem Cherkasov, Vinicius Alves, Eugene Muratov, Alexander Tropsha

Version 1 posted 20 March 2023

915

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Theoretical and Computational Chemistry

Working Paper

One size does not fit all: revising traditional paradigms for QSAR-based virtual screenings.

James Wellnitz, Sankalp Jain, Joshua Hochuli, Travis Maxfield, Eugene Muratov, Alexander Tropsha, Alexey Zakharov

Version 1 posted 26 December 2023

179

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Theoretical and Computational Chemistry

Working Paper

Critical Assessment of Artificial Intelligence Methods for Prediction of hERG Channel Inhibition in the ‘Big Data’ Era

Vishal Babu Siramshetty, Dac-Trung Nguyen, Natalia J. Martinez, Anton Simeonov, Noel T. Southall, Alexey Zakharov

Version 1 posted 16 April 2020

787

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Theoretical and Computational Chemistry

Working Paper

Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds.

Vinicius Alves, Adam Yasgar, James Wellnitz, Ganesha Bantukallu, Marielle Rath, Rodolpho Braga, Stephen Capuzzi, Anton Simeonov, Eugene Muratov, Alexey Zakharov, Alexander Tropsha

Version 1 posted 22 February 2023

419

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Theoretical and Computational Chemistry

Working Paper

AI-driven drug discovery: identification and optimization of ALDH3A1 selective inhibitors with nanomolar activity

Sankalp Jain, Adam Yasgar, Anu Dalal, Marissa Davies, Aleksandra Nilova, Natalia Martinez, Anton Simeonov, Ganesha Rai, Alexey Zakharov

Version 1 posted 27 February 2024

155

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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

156

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Refine Search

7 results in Alexey Zakharov in Authors: Alexey Zakharov

Viribus Unitis: Drug Combinations as a Treatment Against COVID-19

Novel Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web-Tool for Triaging Compounds with Undesired PK Profiles

One size does not fit all: revising traditional paradigms for QSAR-based virtual screenings.

Critical Assessment of Artificial Intelligence Methods for Prediction of hERG Channel Inhibition in the ‘Big Data’ Era

Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds.

AI-driven drug discovery: identification and optimization of ALDH3A1 selective inhibitors with nanomolar activity

AI-driven discovery of synergistic drug combinations against pancreatic cancer

7 results in Authors: Alexey Zakharov