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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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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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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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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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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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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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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Regular alumina-supported nanoparticles of iridium, rhodium and platinum under hydrogen reduction: structure, morphology and activity in the neopentane conversion von HAYEK, K, GOLLER, H, PENNER, S, RUPPRECHTER, G, ZIMMERMANN, C

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RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions von Ree, Nicolai, Göller, Andreas H., Jensen, Jan H.

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Robust molecular representations for modelling and design derived from atomic partial charges von Finkelmann, A R, Göller, A H, Schneider, G

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Combined experimental and quantum mechanical elucidation of the synthetically accessible stereoisomers of Hydroxyestradienone (HED), the starting material for vilaprisan synthesis von Plöger, Tobias A., Koep, Stefan, Militzer, Hans-Christian, Göller, Andreas H.

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Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies von Bauer, Christoph A., Schneider, Gisbert, Göller, Andreas H.

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Predictive Modeling of PROTAC Cell Permeability with Machine Learning von Poongavanam, Vasanthanathan, Kölling, Florian, Giese, Anja, Göller, Andreas H., Lehmann, Lutz, Meibom, Daniel, Kihlberg, Jan

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What the Heck?Automated Regioselectivity Calculations of Palladium-Catalyzed Heck Reactions Using Quantum Chemistry von Ree, Nicolai, Göller, Andreas H., Jensen, Jan 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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