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
Schneckener, Sebastian, Grimbs, Sergio, Hey, Jessica, Menz, Stephan, Osmers, Maren, Schaper, Steffen, Hillisch, Alexander, Göller, Andreas H
Published in Journal of chemical information and modeling (25.11.2019)
Published in Journal of chemical information and modeling (25.11.2019)
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Journal Article
Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades
Göller, Andreas H., Kuhnke, Lara, Montanari, Floriane, Bonin, Anne, Schneckener, Sebastian, ter Laak, Antonius, Wichard, Jörg, Lobell, Mario, Hillisch, Alexander
Published in Drug discovery today (01.09.2020)
Published in Drug discovery today (01.09.2020)
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Journal Article
Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico p K a Prediction
Fraczkiewicz, Robert, Lobell, Mario, Göller, Andreas H., Krenz, Ursula, Schoenneis, Rolf, Clark, Robert D., Hillisch, Alexander
Published in Journal of chemical information and modeling (23.02.2015)
Published in Journal of chemical information and modeling (23.02.2015)
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Journal Article
Prediction of Human Pharmacokinetics From Chemical Structure: Combining Mechanistic Modeling with Machine Learning
Gruber, Andrea, Führer, Florian, Menz, Stephan, Diedam, Holger, Göller, Andreas H., Schneckener, Sebastian
Published in Journal of pharmaceutical sciences (01.01.2024)
Published in Journal of pharmaceutical sciences (01.01.2024)
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Journal Article
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information
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
Published in Journal of chemical information and modeling (08.04.2024)
Published in Journal of chemical information and modeling (08.04.2024)
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Journal Article
Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state
Gheta, Sadra Kashef Ol, Bonin, Anne, Gerlach, Thomas, Göller, Andreas H.
Published in Journal of computer-aided molecular design (01.12.2023)
Published in Journal of computer-aided molecular design (01.12.2023)
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Structure–Permeability Relationship of Semipeptidic MacrocyclesUnderstanding and Optimizing Passive Permeability and Efflux Ratio
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
Published in Journal of medicinal chemistry (09.07.2020)
Published in Journal of medicinal chemistry (09.07.2020)
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Journal Article
MetScore: Site of Metabolism Prediction Beyond Cytochrome P450 Enzymes
Finkelmann, Arndt R., Goldmann, Daria, Schneider, Gisbert, Göller, Andreas H.
Published in ChemMedChem (06.11.2018)
Published in ChemMedChem (06.11.2018)
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Journal Article
Predictive Modeling of PROTAC Cell Permeability with Machine Learning
Poongavanam, Vasanthanathan, Kölling, Florian, Giese, Anja, Göller, Andreas H., Lehmann, Lutz, Meibom, Daniel, Kihlberg, Jan
Published in ACS omega (14.02.2023)
Published in ACS omega (14.02.2023)
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