A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening

por Jasper, Julia B., Humbeck, Lina, Brinkjost, Tobias, Koch, Oliver
Publicado 2018

Scaffold Hunter: a comprehensive visual analytics framework for drug discovery

por Schäfer, Till, Kriege, Nils, Humbeck, Lina, Klein, Karsten, Koch, Oliver, Mutzel, Petra
Publicado 2017

Don’t Overweight Weights: Evaluation of Weighting Strategies for Multi-Task Bioactivity Classification Models

por Humbeck, Lina, Morawietz, Tobias, Sturm, Noe, Zalewski, Adam, Harnqvist, Simon, Heyndrickx, Wouter, Holmes, Matthew, Beck, Bernd
Publicado 2021

Splitting chemical structure data sets for federated privacy-preserving machine learning

por Simm, Jaak, Humbeck, Lina, Zalewski, Adam, Sturm, Noe, Heyndrickx, Wouter, Moreau, Yves, Beck, Bernd, Schuffenhauer, Ansgar
Publicado 2021