Andreas H Göller

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 16

Top Topics

Machine Learning

Molecular Dynamics

Energy Transfer

Top Venues

Journal of chemical information and modeling

Journal of cheminformatics

This page only lists publications with an associated author ORCID identifier.

Publications

Vasanthanathan Poongavanam, Florian Kölling, Anja Giese, Andreas H Göller, Lutz Lehmann, Daniel Meibom, Jan Kihlberg
Predictive Modeling of PROTAC Cell Permeability with Machine Learning. ACS omega 8 (6) (2023)
Wouter Heyndrickx, Lewis H 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, Balazs 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 D 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
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. Journal of chemical information and modeling (2023)
Vasanthanathan Poongavanam, Florian Kölling, Anja Giese, Andreas H Göller, Lutz Lehmann, Daniel Meibom, Jan Kihlberg
Predictive Modeling of PROTAC Cell Permeability with Machine Learning. ACS omega 8 (6) (2023)
Dominik B Orlowski, Andreas H Göller, Jan H Jensen
What the Heck?-Automated Regioselectivity Calculations of Palladium-Catalyzed Heck Reactions Using Quantum Chemistry. ACS omega 7 (49) (2022)
Dominik B Orlowski, Andreas H Göller, Jan H Jensen
What the Heck?-Automated Regioselectivity Calculations of Palladium-Catalyzed Heck Reactions Using Quantum Chemistry. ACS omega 7 (49) (2022)
Lea Seep, Anne Bonin, Katharina Meier, Holger Diedam, Andreas H Göller
Ensemble completeness in conformer sampling: the case of small macrocycles. Journal of cheminformatics 13 (1) (2021)
Antoine Le Roux, Émilie Blaise, Pierre-Luc Boudreault, Christian Comeau, Annie Doucet, Marilena Giarrusso, Marie-Pierre Collin, Thomas Neubauer, Florian Kölling, Andreas H Göller, Lea Seep, Dieudonné T Tshitenge, Matthias Wittwer, Maximilian Kullmann, Alexander Hillisch, Joachim Mittendorf, Eric Marsault
Structure-Permeability Relationship of Semipeptidic Macrocycles-Understanding and Optimizing Passive Permeability and Efflux Ratio. Journal of medicinal chemistry 63 (13) (2020)
Tobias A Plöger, Stefan Koep, Hans-Christian Militzer, Andreas H Göller
Combined experimental and quantum mechanical elucidation of the synthetically accessible stereoisomers of Hydroxyestradienone (HED), the starting material for vilaprisan synthesis. Journal of computer-aided molecular design 35 (4) (2020)
Sarah Schmitz, Jakob Seibert, Katja Ostermeir, Andreas Hansen, Andreas H Göller, Stefan Grimme
Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures. The journal of physical chemistry. B 124 (18) (2020)
Sebastian Schneckener, Sergio Grimbs, Jessica Hey, Stephan Menz, Maren Osmers, Steffen Schaper, Alexander Hillisch, Andreas H Göller
Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters. Journal of chemical information and modeling 59 (11) (2019)
Christoph Alexander Bauer, Gisbert Schneider, Andreas H Göller
Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies. Journal of cheminformatics 11 (1) (2019)
Lara Kuhnke, Antonius Ter Laak, Andreas H Göller
Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines. Journal of chemical information and modeling 59 (2) (2019)
Anna Theresa Cavasin, Alexander Hillisch, Felix Uellendahl, Sebastian Schneckener, Andreas H Göller
Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water. Journal of chemical information and modeling 58 (5) (2018)
Arndt R Finkelmann, Daria Goldmann, Gisbert Schneider, Andreas H Göller
MetScore: Site of Metabolism Prediction Beyond Cytochrome P450 Enzymes. ChemMedChem 13 (21) (2018)
Christoph A Bauer, Gisbert Schneider, Andreas H Göller
Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths. Molecular informatics 38 (4) (2018)
Arndt R Finkelmann, Andreas H Göller, Gisbert Schneider
Site of Metabolism Prediction Based on ab initio Derived Atom Representations. ChemMedChem 12 (8) (2017)