Lina Humbeck

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information

Wouter Heyndrickx, Lewis Mervin, Tobias Morawietz et al. · Journal of Chemical Information and Modeling · 2023 · 115 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +17

Scaffold Hunter: a comprehensive visual analytics framework for drug discovery

Till Schäfer, Nils M. Kriege, Lina Humbeck et al. · Journal of Cheminformatics · 2017 · 84 citations · Full text

Computing, Medicinal Chemistry, Visualization +13

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

Jaak Simm, Lina Humbeck, Adam Zalewski et al. · Journal of Cheminformatics · 2021 · 61 citations · Full text

Pharmacy, Medicinal Chemistry, Drug Design +14

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

Julia Jasper, Lina Humbeck, Tobias Brinkjost et al. · Journal of Cheminformatics · 2018 · 46 citations · Full text

Pharmacy, Medicinal Chemistry, Drug Design +16

CH<i>I</i>PMUNK: A Virtual Synthesizable Small‐Molecule Library for Medicinal Chemistry, Exploitable for Protein–Protein Interaction Modulators

Lina Humbeck, Sebastian Weigang, Till Schäfer et al. · ChemMedChem · 2018 · 31 citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +14