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ORCIDAndreas H. Göller
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Journal Articles
- 2024
[j18]Florian Führer, Andrea Gruber, Holger Diedam, Andreas H. Göller, Stephan Menz, Sebastian Schneckener:
A deep neural network: mechanistic hybrid model to predict pharmacokinetics in rat. J. Comput. Aided Mol. Des. 38(1): 7 (2024)- [j17]Adiran Garaizar Suarez, Andreas H. Göller, Michael E. Beck, Sadra Kashef Ol Gheta, Katharina Meier:
Comparative assessment of physics-based in silico methods to calculate relative solubilities. J. Comput. Aided Mol. Des. 38(1): 36 (2024) - [j16]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 N. Luscombe, Darren V. S. Green, Peter Ertl, Peter Antal, David Marcus, Nicolas Do Huu, Hideyoshi Fuji, Stephen D. Pickett, Gergely Ács, 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. J. Chem. Inf. Model. 64(7): 2331-2344 (2024) - 2023
- [j15]Anne Bonin, Floriane Montanari, Sebastian Niederführ, Andreas H. Göller:
pH-dependent solubility prediction for optimized drug absorption and compound uptake by plants. J. Comput. Aided Mol. Des. 37(3): 129-145 (2023) - [j14]Sadra Kashef Ol Gheta, Anne Bonin, Thomas Gerlach, Andreas H. Göller:
Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state. J. Comput. Aided Mol. Des. 37(12): 765-789 (2023) - 2022
- [j13]Andreas H. Göller:
Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation. J. Comput. Aided Mol. Des. 36(11): 805-824 (2022) - 2021
- [j12]Andreas H. Göller:
Editorial special issue on "Quantum Mechanics in Industry". J. Comput. Aided Mol. Des. 35(4): 397-398 (2021) - [j11]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. J. Comput. Aided Mol. Des. 35(4): 505-516 (2021) - [j10]Nicolai Ree, Andreas H. Göller, Jan H. Jensen:
RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions. J. Cheminformatics 13(1): 10 (2021) - [j9]Lea Seep, Anne Bonin, Katharina Meier, Holger Diedam, Andreas H. Göller:
Ensemble completeness in conformer sampling: the case of small macrocycles. J. Cheminformatics 13(1): 55 (2021) - 2019
- [j8]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. J. Cheminformatics 11(1): 59:1-59:16 (2019) - [j7]Lara Kuhnke, Antonius ter Laak, Andreas H. Göller:
Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines. J. Chem. Inf. Model. 59(2): 668-672 (2019) - [j6]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. J. Chem. Inf. Model. 59(11): 4893-4905 (2019) - 2018
- [j5]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. J. Chem. Inf. Model. 58(5): 1005-1020 (2018) - 2015
- [j4]Robert Fraczkiewicz, Mario Lobell, Andreas H. Göller, Ursula Krenz, Rolf Schoenneis, Robert D. Clark, Alexander Hillisch:
Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction. J. Chem. Inf. Model. 55(2): 389-397 (2015) - 2013
- [j3]Andreas H. Göller:
Dataset overlap density analysis. J. Cheminformatics 5(S-1): 14 (2013) - 2009
- [j2]Britta Nisius, Andreas H. Göller:
Similarity-Based Classifier Using Topomers to Provide a Knowledge Base for hERG Channel Inhibition. J. Chem. Inf. Model. 49(2): 247-256 (2009) - 2006
- [j1]Andreas H. Göller, Matthias Hennemann, Jörg Keldenich, Timothy Clark:
In Silico Prediction of Buffer Solubility Based on Quantum-Mechanical and HQSAR- and Topology-Based Descriptors. J. Chem. Inf. Model. 46(2): 648-658 (2006)
Informal and Other Publications
- 2023
- [i1]Florian Führer, Andrea Gruber, Holger Diedam, Andreas H. Göller, Stephan Menz, Sebastian Schneckener:
A Deep Neural Network - Mechanistic Hybrid Model to Predict Pharmacokinetics in Rat. CoRR abs/2310.09167 (2023)
Coauthor Index
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