Andreas H. Göller

19 papers Journal 19

Year	Rank	Type	Title / Venue / Authors
2024	J	`jnl`	A deep neural network: mechanistic hybrid model to predict pharmacokinetics in rat. J. Comput. Aided Mol. Des. Florian Führer, Andrea Gruber, Holger Diedam, Andreas H. Göller, Stephan Menz, Sebastian Schneckener
2024	J	`jnl`	Comparative assessment of physics-based in silico methods to calculate relative solubilities. J. Comput. Aided Mol. Des. Adiran Garaizar Suarez, Andreas H. Göller, Michael E. Beck, Sadra Kashef Ol Gheta, Katharina Meier
2024	J	`jnl`	MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. J. Chem. Inf. Model. 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
2023	J	`jnl`	A Deep Neural Network - Mechanistic Hybrid Model to Predict Pharmacokinetics in Rat. CoRR Florian Führer, Andrea Gruber, Holger Diedam, Andreas H. Göller, Stephan Menz, Sebastian Schneckener
2023	J	`jnl`	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. Sadra Kashef Ol Gheta, Anne Bonin, Thomas Gerlach, Andreas H. Göller
2023	J	`jnl`	pH-dependent solubility prediction for optimized drug absorption and compound uptake by plants. J. Comput. Aided Mol. Des. Anne Bonin, Floriane Montanari, Sebastian Niederführ, Andreas H. Göller
2022	J	`jnl`	Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation. J. Comput. Aided Mol. Des. Andreas H. Göller
2021	J	`jnl`	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. Tobias A. Plöger, Stefan Koep, Hans-Christian Militzer, Andreas H. Göller
2021	J	`jnl`	Editorial special issue on "Quantum Mechanics in Industry". J. Comput. Aided Mol. Des. Andreas H. Göller
2021	J	`jnl`	Ensemble completeness in conformer sampling: the case of small macrocycles. J. Cheminformatics Lea Seep, Anne Bonin, Katharina Meier, Holger Diedam, Andreas H. Göller
2021	J	`jnl`	RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions. J. Cheminformatics Nicolai Ree, Andreas H. Göller, Jan H. Jensen
2019	J	`jnl`	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 Christoph Alexander Bauer, Gisbert Schneider, Andreas H. Göller
2019	J	`jnl`	Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines. J. Chem. Inf. Model. Lara Kuhnke, Antonius ter Laak, Andreas H. Göller
2019	J	`jnl`	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. Sebastian Schneckener, Sergio Grimbs, Jessica Hey, Stephan Menz, Maren Osmers, Steffen Schaper, Alexander Hillisch, Andreas H. Göller
2018	J	`jnl`	Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water. J. Chem. Inf. Model. Anna Theresa Cavasin, Alexander Hillisch, Felix Uellendahl, Sebastian Schneckener, Andreas H. Göller
2015	J	`jnl`	Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve J. Chem. Inf. Model. Robert Fraczkiewicz, Mario Lobell, Andreas H. Göller, Ursula Krenz, Rolf Schoenneis, Robert D. Clark, Alexander Hillisch
2013	J	`jnl`	Dataset overlap density analysis. J. Cheminformatics Andreas H. Göller
2009	J	`jnl`	Similarity-Based Classifier Using Topomers to Provide a Knowledge Base for hERG Channel Inhibition. J. Chem. Inf. Model. Britta Nisius, Andreas H. Göller
2006	J	`jnl`	In Silico Prediction of Buffer Solubility Based on Quantum-Mechanical and HQSAR- and Topology-Based Descriptors. J. Chem. Inf. Model. Andreas H. Göller, Matthias Hennemann, Jörg Keldenich, Timothy Clark