A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening by Julia B. Jasper, Lina Humbeck, Tobias Brinkjost, Oliver Koch

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Scaffold Hunter: a comprehensive visual analytics framework for drug discovery by Till Schäfer, Nils Kriege, Lina Humbeck, Karsten Klein, Oliver Koch, Petra Mutzel

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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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