Andreas H. Göller

According to our database, Andreas H. Göller authored at least 18 papers between 2006 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

Comparative assessment of physics-based in silico methods to calculate relative solubilities.

Adiran Garaizar Suarez, Andreas H. Göller, Michael E. Beck, Sadra Kashef Ol Gheta, Katharina Meier

J. Comput. Aided Mol. Des., December, 2024

A deep neural network: mechanistic hybrid model to predict pharmacokinetics in rat.

Florian Führer, Andrea Gruber, Holger Diedam, Andreas H. Göller, Stephan Menz, Sebastian Schneckener

J. Comput. Aided Mol. Des., December, 2024

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information.

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

J. Chem. Inf. Model., 2024

2023

Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state.

Sadra Kashef Ol Gheta, Anne Bonin, Thomas Gerlach, Andreas H. Göller

J. Comput. Aided Mol. Des., December, 2023

pH-dependent solubility prediction for optimized drug absorption and compound uptake by plants.

Anne Bonin, Floriane Montanari, Sebastian Niederführ, Andreas H. Göller

J. Comput. Aided Mol. Des., March, 2023

2022

Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation.

Andreas H. Göller

J. Comput. Aided Mol. Des., 2022

2021

Ensemble completeness in conformer sampling: the case of small macrocycles.

Lea Seep, Anne Bonin, Katharina Meier, Holger Diedam, Andreas H. Göller

J. Cheminformatics, 2021

RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions.

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

J. Cheminformatics, 2021

Combined experimental and quantum mechanical elucidation of the synthetically accessible stereoisomers of Hydroxyestradienone (HED), the starting material for vilaprisan synthesis.

Tobias A. Plöger, Stefan Koep, Hans-Christian Militzer, Andreas H. Göller

J. Comput. Aided Mol. Des., 2021

Editorial special issue on "Quantum Mechanics in Industry".

Andreas H. Göller

J. Comput. Aided Mol. Des., 2021

2019

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.

Sebastian Schneckener, Sergio Grimbs, Jessica Hey, Stephan Menz, Maren Osmers, Steffen Schaper, Alexander Hillisch, Andreas H. Göller

J. Chem. Inf. Model., 2019

Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines.

Lara Kuhnke, Antonius ter Laak, Andreas H. Göller

J. Chem. Inf. Model., 2019

Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies.

Christoph Alexander Bauer, Gisbert Schneider, Andreas H. Göller

J. Cheminformatics, 2019

2018

Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water.

Anna Theresa Cavasin, Alexander Hillisch, Felix Uellendahl, Sebastian Schneckener, Andreas H. Göller

J. Chem. Inf. Model., 2018

2015

Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve <i>in Silico</i> p<i>K</i>_a Prediction.

Robert Fraczkiewicz, Mario Lobell, Andreas H. Göller, Ursula Krenz, Rolf Schoenneis, Robert D. Clark, Alexander Hillisch

J. Chem. Inf. Model., 2015

2013

Dataset overlap density analysis.

Andreas H. Göller

J. Cheminformatics, 2013

2009

Similarity-Based Classifier Using Topomers to Provide a Knowledge Base for hERG Channel Inhibition.

Britta Nisius, Andreas H. Göller

J. Chem. Inf. Model., 2009

2006

In Silico Prediction of Buffer Solubility Based on Quantum-Mechanical and HQSAR- and Topology-Based Descriptors.

Andreas H. Göller, Matthias Hennemann, Jörg Keldenich, Timothy Clark

J. Chem. Inf. Model., 2006