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Theoretical and Computational Chemistry

Working Paper

From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis

Mihai Burai Patrascu, Joshua Pottel, Sharon Pinus, Michelle Bezanson, Per-Ola Norrby, Nicolas Moitessier

Version 2 posted 16 October 2019

850

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Machine Learning-Augmented Docking. 1. CYP inhibition prediction

Benjamin Weiser, Jérôme Genzling, Mihai Burai Patrascu, Ophélie Rostaing, Nicolas Moitessier

Version 2 posted 19 September 2023

289

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Biological and Medicinal Chemistry

Working Paper

Docking Ligands into Flexible and Solvated Macromolecules. 8. Forming New Bonds – Challenges and Opportunities.

Nicolas Moitessier, Anne Labarre, Julia Stille, Mihai Burai Patrascu, Andrew Martins, Joshua Pottel

Version 2 posted 22 June 2021

539

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Biological and Medicinal Chemistry

Working Paper

Integration of Computational and Experimental Techniques for the Discovery of SARS-CoV-2 PLpro Covalent Inhibitors

Ho Ying Huang, Sharon Pinus, Xiao Cong Zhang, Guanyu Wang, Andrés M Rueda, Yaouba Souaibou, Solène Huck, Mitchell Huot, Danielle Vlaho, Joshua Pottel, Felipe Venegas, Zhuoqun Lu, Christopher Hennecker, Julia Stille, Jevgenijs Tjutrins, Caitlin Miron, Anne Labarre, Jessica Plescia, Mihai Burai-Patrascu, Anthony Mittermaier, Nicolas Moitessier

Version 1 posted 15 September 2023

242

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Catalysis

Review

Catalyzing Change: The Power of Computational Asymmetric Catalysis

Sharon Pinus, Jérôme Genzling, Mihai Burai-Patrascu, Nicolas Moitessier

Version 1 posted 13 December 2023

241

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Biological and Medicinal Chemistry

Working Paper

The Third CACHE Challenge – Finding Ligands Targeting the Macrodomain of SARS-CoV-2 NSP3 Using AI-inspired and Knowledge-Based Approaches.

Suneel Kumar B.V.S, Ophélie Rostaing, Mihai Burai-Patrascu, Matej Janezic, Antoine Moitessier, Joshua Pottel, Nicolas Moitessier

Version 1 posted 12 February 2024

161

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Biological and Medicinal Chemistry

Working Paper

The Second CACHE Challenge - Targeting the RNA-Binding Pocket of the SARS-CoV2 Nonstructural Protein 13 via a consensus-scoring method and FITTED templated docking.

Anita K. Nivedha, Mihai Burai-Patrascu, Ophélie Rostaing, Prakash Chukka, Bimaldeep Singh, Matej Janezic, Antoine Moitessier, Nicolas Moitessier, Joshua Pottel

Version 1 posted 01 March 2023

249

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Biological and Medicinal Chemistry

Working Paper

The First CACHE Challenge – Testing Diverse Virtual Screening Scoring Methods to Identify Potential LRRK2 Binders

Mihai Burai-Patrascu, Anita K. Nivedha, Ophélie Rostaing, Prakash Chukka, Antoine Moitessier, Nicolas Moitessier, Josh Pottel

Version 3 posted 07 March 2024

760

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Biological and Medicinal Chemistry

Working Paper

Design, Synthesis and Biological Evaluation of Novel SARS-CoV-2 3CLpro Covalent Inhibitors

Julia Stille, Jevgenijs Tjutrins, Guanyu Wang, Felipe A. Venegas, Christopher Hennecker, Andres Mauricio Rueda, Itai Sharon, Nicole Blaine, Caitlin E. Miron, Sharon Pinus, Anne Labarre, Jessica Plescia, Mihai Burai Patrascu, Xiaocong Zhang, Alexander S. Wahba, Danielle Vlaho, Mitchell Huot, T. Martin Schmeing, Anthony K Mittermaier, Nicolas Moitessier

Version 3 posted 14 September 2021

2,016

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Refine Search

9 results in Mihai Burai-Patrascu in Authors: Mihai Burai-Patrascu

From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis

Machine Learning-Augmented Docking. 1. CYP inhibition prediction

Docking Ligands into Flexible and Solvated Macromolecules. 8. Forming New Bonds – Challenges and Opportunities.

Integration of Computational and Experimental Techniques for the Discovery of SARS-CoV-2 PLpro Covalent Inhibitors

Catalyzing Change: The Power of Computational Asymmetric Catalysis

The Third CACHE Challenge – Finding Ligands Targeting the Macrodomain of SARS-CoV-2 NSP3 Using AI-inspired and Knowledge-Based Approaches.

The Second CACHE Challenge - Targeting the RNA-Binding Pocket of the SARS-CoV2 Nonstructural Protein 13 via a consensus-scoring method and FITTED templated docking.

The First CACHE Challenge – Testing Diverse Virtual Screening Scoring Methods to Identify Potential LRRK2 Binders

Design, Synthesis and Biological Evaluation of Novel SARS-CoV-2 3CLpro Covalent Inhibitors

9 results in Authors: Mihai Burai-Patrascu