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

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

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

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

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

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