Prediction of Small-Molecule Developability Using Large-Scale In Silico ADMET Models von Beckers, Maximilian, Sturm, Noé, Sirockin, Finton, Fechner, Nikolas, Stiefl, Nikolaus

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On the Integration of In Silico Drug Design Methods for Drug Repurposing von March-Vila, Eric, Pinzi, Luca, Sturm, Noé, Tinivella, Annachiara, Engkvist, Ola, Chen, Hongming, Rastelli, Giulio

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Exploration and Comparison of the Geometrical and Physicochemical Properties of an αC Allosteric Pocket in the Structural Kinome von Sturm, Noé, Tinivella, Annachiara, Rastelli, Giulio

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Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions von Trapotsi, Maria-Anna, Mervin, Lewis H, Afzal, Avid M, Sturm, Noé, Engkvist, Ola, Barrett, Ian P, Bender, Andreas

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Application of Bioactivity Profile-Based Fingerprints for Building Machine Learning Models von Sturm, Noé, Sun, Jiangming, Vandriessche, Yves, Mayr, Andreas, Klambauer, Günter, Carlsson, Lars, Engkvist, Ola, Chen, Hongming

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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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Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability von Laufkötter, Oliver, Sturm, Noé, Bajorath, Jürgen, Chen, Hongming, Engkvist, Ola

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Structural Insights into the Molecular Basis of the Ligand Promiscuity von Sturm, Noé, Desaphy, Jérémy, Quinn, Ronald J, Rognan, Didier, Kellenberger, Esther

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Industry-scale application and evaluation of deep learning for drug target prediction von Sturm, Noé, Mayr, Andreas, Le Van, Thanh, Chupakhin, Vladimir, Ceulemans, Hugo, Wegner, Joerg, Golib-Dzib, Jose-Felipe, Jeliazkova, Nina, Vandriessche, Yves, Böhm, Stanislav, Cima, Vojtech, Martinovic, Jan, Greene, Nigel, Vander Aa, Tom, Ashby, Thomas J., Hochreiter, Sepp, Engkvist, Ola, Klambauer, Günter, Chen, Hongming

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Identification of Compounds That Interfere with High‐Throughput Screening Assay Technologies von David, Laurianne, Walsh, Jarrod, Sturm, Noé, Feierberg, Isabella, Nissink, J. Willem M., Chen, Hongming, Bajorath, Jürgen, Engkvist, Ola

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Machine learning proteochemometric models for Cereblon glue activity predictions von Prael, Francis J., Cox, Jiayi, Sturm, Noé, Kutchukian, Peter, Forrester, William C., Michaud, Gregory, Blank, Jutta, Shen, Lingling, Rodríguez-Pérez, Raquel

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Conformal efficiency as a metric for comparative model assessment befitting federated learning von Heyndrickx, Wouter, Arany, Adam, Simm, Jaak, Pentina, Anastasia, Sturm, Noé, Humbeck, Lina, Mervin, Lewis, Zalewski, Adam, Oldenhof, Martijn, Schmidtke, Peter, Friedrich, Lukas, Loeb, Regis, Afanasyeva, Arina, Schuffenhauer, Ansgar, Moreau, Yves, Ceulemans, Hugo

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Comparing atom-based with residue-based descriptors in predicting binding site similarity: do backbone atoms matter? von Sturm, Noé, Rognan, Didier, Quinn, Ronald J, Kellenberger, Esther

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Splitting chemical structure data sets for federated privacy-preserving machine learning von Simm, Jaak, Humbeck, Lina, Zalewski, Adam, Sturm, Noe, Heyndrickx, Wouter, Moreau, Yves, Beck, Bernd, Schuffenhauer, Ansgar

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Exploration and Comparison of the Geometrical and Physicochemical Properties of an aC Allosteric Pocket in the Structural Kinome von Sturm, Noé, Tinivella, Annachiara, Rastelli, Giulio

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Don't Overweight Weights: Evaluation of Weighting Strategies for Multi-Task Bioactivity Classification Models von Humbeck, Lina, Morawietz, Tobias, Sturm, Noe, Zalewski, Adam, Harnqvist, Simon, Heyndrickx, Wouter, Holmes, Matthew, Beck, Bernd

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Characterization of natural product biological imprints for computer-aided drug design applications von Sturm, Noé

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Splitting chemical structure data sets for federated privacy-preserving machine learning von Simm, Jaak, Humbeck, Lina, Zalewski, Adam, Sturm, Noe, Heyndrickx, Wouter, Moreau, Yves, Beck, Bernd, Schuffenhauer, Ansgar

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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, Noe, 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-Arne, 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, Goeller, Andreas H, Moreau, Yves, Galtier, Mathieu N, Schuffenhauer, Ansgar, Ceulemans, Hugo

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Industry-Scale Orchestrated Federated Learning for Drug Discovery von Oldenhof, Martijn, Ács, Gergely, Pejó, Balázs, Schuffenhauer, Ansgar, Holway, Nicholas, Sturm, Noé, Dieckmann, Arne, Fortmeier, Oliver, Boniface, Eric, Mayer, Clément, Gohier, Arnaud, Schmidtke, Peter, Niwayama, Ritsuya, Kopecky, Dieter, Mervin, Lewis, Rathi, Prakash Chandra, Friedrich, Lukas, Formanek, András, Antal, Peter, Rahaman, Jordon, Zalewski, Adam, Heyndrickx, Wouter, Oluoch, Ezron, Stößel, Manuel, Vančo, Michal, Endico, David, Gelus, Fabien, de Boisfossé, Thaïs, Darbier, Adrien, Nicollet, Ashley, Blottière, Matthieu, Telenczuk, Maria, Nguyen, Van Tien, Martinez, Thibaud, Boillet, Camille, Moutet, Kelvin, Picosson, Alexandre, Gasser, Aurélien, Djafar, Inal, Simon, Antoine, Arany, Ádám, Simm, Jaak, Moreau, Yves, Engkvist, Ola, Ceulemans, Hugo, Marini, Camille, Galtier, Mathieu

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