Scaffold Hunter: a comprehensive visual analytics framework for drug discovery. - Till Schäfer; Nils M. Kriege; Lina Humbeck; Karsten Klein 001; Oliver Koch; Petra Mutzel (J. Cheminformatics, 2017)

A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening. - Julia B. Jasper; Lina Humbeck; Tobias Brinkjost; Oliver Koch (J. Cheminformatics, 2018)

Chemical Similarity and Substructure Searches. - Oliver Koch; Nils M. Kriege; Lina Humbeck (Encyclopedia of Bioinformatics and Computational Biology (2), 2019)

Splitting chemical structure data sets for federated privacy-preserving machine learning. - Jaak Simm; Lina Humbeck; Adam Zalewski; Noé Sturm; Wouter Heyndrickx; Yves Moreau; Bernd Beck; Ansgar Schuffenhauer (J. Cheminformatics, 2021)

Graph-Based Methods for Rational Drug Design. - Andre Droschinsky; Lina Humbeck; Oliver Koch; Nils M. Kriege; Petra Mutzel; Till Schäfer (Algorithms for Big Data, 2022)

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. - Wouter Heyndrickx; Lewis H. Mervin; Tobias Morawietz; Noé Sturm; Lukas Friedrich; Adam Zalewski; Anastasia Pentina; Lina Humbeck; Martijn Oldenhof; Ritsuya Niwayama; Peter Schmidtke; Nikolas Fechner; et al. (J. Chem. Inf. Model., 2024)