Predicting drug metabolism: experiment and/or computation? von Kirchmair, Johannes, Göller, Andreas H., Lang, Dieter, Kunze, Jens, Testa, Bernard, Wilson, Ian D., Glen, Robert C., Schneider, Gisbert

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Towards full Quantum‐Mechanics‐based Protein–Ligand Binding Affinities von Ehrlich, Stephan, Göller, Andreas H., Grimme, Stefan

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Femtosecond Dynamics in the Lactim Tautomer of Phycocyanobilin: A Long-Wavelength Absorbing Model Compound for the Phytochrome Chromophore von Singer, Patrick, Fey, Sonja, Göller, Andreas H., Hermann, Gudrun, Diller, Rolf

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Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures von Schmitz, Sarah, Seibert, Jakob, Ostermeir, Katja, Hansen, Andreas, Göller, Andreas H, Grimme, Stefan

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

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Predicting biopharmaceutical performance of oral drug candidates – Extending the volume to dissolve applied dose concept von Muenster, Uwe, Mueck, Wolfgang, van der Mey, Dorina, Schlemmer, Karl-Heinz, Greschat-Schade, Susanne, Haerter, Michael, Pelzetter, Christian, Pruemper, Christian, Verlage, Joerg, Göller, Andreas H., Ohm, Andreas

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Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades von Göller, Andreas H., Kuhnke, Lara, Montanari, Floriane, Bonin, Anne, Schneckener, Sebastian, ter Laak, Antonius, Wichard, Jörg, Lobell, Mario, Hillisch, Alexander

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Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation von Göller, Andreas H.

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Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico p K a Prediction von Fraczkiewicz, Robert, Lobell, Mario, Göller, Andreas H., Krenz, Ursula, Schoenneis, Rolf, Clark, Robert D., Hillisch, Alexander

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Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines von Kuhnke, Lara, ter Laak, Antonius, Göller, Andreas H

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Editorial special issue on “Quantum Mechanics in Industry” von Göller, Andreas H.

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Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water von Cavasin, Anna Theresa, Hillisch, Alexander, Uellendahl, Felix, Schneckener, Sebastian, Göller, Andreas H

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MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information von Heyndrickx, Wouter, Mervin, Lewis, Morawietz, Tobias, Sturm, Noé, Friedrich, Lukas, Zalewski, Adam, Pentina, Anastasia, Humbeck, Lina, Oldenhof, Martijn, Niwayama, Ritsuya, Schmidtke, Peter, Fechner, Nikolas, Simm, Jaak, Arany, Adam, Drizard, Nicolas, Jabal, Rama, Afanasyeva, Arina, Loeb, Regis, Verma, Shlok, Harnqvist, Simon, Holmes, Matthew, Pejo, Balazs, Telenczuk, Maria, Holway, Nicholas, Dieckmann, Arne, Rieke, Nicola, Zumsande, Friederike, Clevert, Djork-Arné, Krug, Michael, Luscombe, Christopher, Green, Darren, Ertl, Peter, Antal, Peter, Marcus, David, Do Huu, Nicolas, Fuji, Hideyoshi, Pickett, Stephen, Acs, Gergely, Boniface, Eric, Beck, Bernd, Sun, Yax, Gohier, Arnaud, Rippmann, Friedrich, Engkvist, Ola, Göller, Andreas H., Moreau, Yves, Galtier, Mathieu N., Schuffenhauer, Ansgar, Ceulemans, Hugo

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Prediction of human pharmacokinetics from chemical structure: combining mechanistic modeling with machine learning von Gruber, Andrea, Führer, Florian, Menz, Stephan, Diedam, Holger, Göller, Andreas H, Schneckener, Sebastian

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Quantum chemical calculations of nitrosamine activation and deactivation pathways for carcinogenicity risk assessment von Göller, Andreas H, Johanssen, Sandra, Zalewski, Adam, Ziegler, Verena

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The art of atom descriptor design von Göller, Andreas H.

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Structure–Permeability Relationship of Semipeptidic MacrocyclesUnderstanding and Optimizing Passive Permeability and Efflux Ratio von Le Roux, Antoine, Blaise, Émilie, Boudreault, Pierre-Luc, Comeau, Christian, Doucet, Annie, Giarrusso, Marilena, Collin, Marie-Pierre, Neubauer, Thomas, Kölling, Florian, Göller, Andreas H, Seep, Lea, Tshitenge, Dieudonné T, Wittwer, Matthias, Kullmann, Maximilian, Hillisch, Alexander, Mittendorf, Joachim, Marsault, Eric

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Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state von Gheta, Sadra Kashef Ol, Bonin, Anne, Gerlach, Thomas, Göller, Andreas H.

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A deep neural network: mechanistic hybrid model to predict pharmacokinetics in rat von Führer, Florian, Gruber, Andrea, Diedam, Holger, Göller, Andreas H., Menz, Stephan, Schneckener, Sebastian

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pH-dependent solubility prediction for optimized drug absorption and compound uptake by plants von Bonin, Anne, Montanari, Floriane, Niederführ, Sebastian, Göller, Andreas H.

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