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)

Similarity-Based Classifier Using Topomers to Provide a Knowledge Base for hERG Channel Inhibition. - Britta Nisius; Andreas H. Göller (J. Chem. Inf. Model., 2009)

Dataset overlap density analysis. - Andreas H. Göller (J. Cheminformatics, 2013)

Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction. - Robert Fraczkiewicz; Mario Lobell; Andreas H. Göller; Ursula Krenz; Rolf Schoenneis; Robert D. Clark; Alexander Hillisch (J. Chem. Inf. Model., 2015)

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)

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)

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)

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)

Editorial special issue on "Quantum Mechanics in Industry". - Andreas H. Göller (J. Comput. Aided Mol. Des., 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)

RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions. - Nicolai Ree; Andreas H. Göller; Jan H. Jensen (J. Cheminformatics, 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)

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)

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., 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., 2023)

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; et al. (J. Chem. Inf. Model., 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., 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., 2024)