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6 results in Authors: Andreas H. Göller

Theoretical and Computational Chemistry

Working Paper

What the Heck? – Automated regioselectivity calculations of palladium-catalyzed Heckreactions using quantum chemistry

Nicolai Ree, Andreas H. Göller, Jan H. Jensen

Version 1 posted 29 September 2022

402

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Theoretical and Computational Chemistry

Working Paper

Automated Quantum Chemistry for Estimating Nucleophilicity and Electrophilicity with Applications to Retrosynthesis and Covalent Inhibitors

Nicolai Ree, Andreas H. Göller, Jan H. Jensen

Version 1 posted 04 October 2023

664

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Theoretical and Computational Chemistry

Working Paper

RegioML: Predicting the regioselectivity of electrophilic aromatic substitution reactions using machine learning

Nicolai Ree, Andreas H. Göller, Jan H. Jensen

Version 1 posted 16 September 2021

514

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Biological and Medicinal Chemistry

Working Paper

Predictive Modeling of PROTAC Cell Permeability with Machine Learning

Vasanthanathan Poongavanam, Florian Kölling, Anja Giese, Andreas H Göller, Lutz Lehmann, Daniel Meibom, Jan Kihlberg

Version 1 posted 11 October 2022

747

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Theoretical and Computational Chemistry

Working Paper

RegioSQM20: Improved Prediction of the Regioselectivity of Electrophilic Aromatic Substitutions

Nicolai Ree, Andreas Gõller, Jan H. Jensen

Version 1 posted 18 December 2020

429

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Citations

Biological and Medicinal Chemistry

Working Paper

MELLODDY: cross pharma federated learning at unprecedented scale unlocks benefits in QSAR without compromising proprietary information

Wouter Heyndrickx, Lewis Mervin, Tobias Morawietz, Noé Sturm, Lukas Friedrich, Adam Zalewski, Anastasia Pentina, Lina Humbeck, Martijn Oldenhof, Ritsuya Niwayama, Peter Schmidtke, Nikolas Fechner, Jaak Simm, Adam Arany, Nicolas Drizard, Rama Jabal, Arina Afanasyeva, Regis Loeb, Shlok Verma, Simon Harnqvist, Matthew Holmes, Balasz Pejo, Maria Telenczuk, Nicholas Holway, Arne Dieckmann, Nicola Rieke, Friederike Zumsande, Djork-Arné Clevert, Michael Krug, Christopher Luscombe, Darren Green, Peter Ertl, Peter Antal, David Marcus, Nicolas Do Huu, Hideyoshi Fuji, Stephen Pickett, Gergely Acs, Eric Boniface, Bernd Beck, Yax Sun, Arnaud Gohier, Friedrich Rippmann, Ola Engkvist, Andreas H. Göller, Yves Moreau, Mathieu N. Galtier, Ansgar Schuffenhauer, Hugo Ceulemans

Version 1 posted 13 October 2022

2,136

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6 results in Andreas H. Göller in Authors: Andreas H. Göller

What the Heck? – Automated regioselectivity calculations of palladium-catalyzed Heckreactions using quantum chemistry

Automated Quantum Chemistry for Estimating Nucleophilicity and Electrophilicity with Applications to Retrosynthesis and Covalent Inhibitors

RegioML: Predicting the regioselectivity of electrophilic aromatic substitution reactions using machine learning

Predictive Modeling of PROTAC Cell Permeability with Machine Learning

RegioSQM20: Improved Prediction of the Regioselectivity of Electrophilic Aromatic Substitutions

MELLODDY: cross pharma federated learning at unprecedented scale unlocks benefits in QSAR without compromising proprietary information

6 results in Authors: Andreas H. Göller