L. Humbeck

发表

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

T. Morawietz, B. Beck, L. Humbeck, 2021, Molecules.

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

T. Morawietz, B. Beck, L. Humbeck, 2021, Molecules.

Discovery of an Unexpected Similarity in Ligand Binding between BRD4 and PPARγ.

O. Koch, L. Humbeck, Saskia Spitzer, 2019, ACS chemical biology.

Chemical Similarity and Substructure Searches

Nils M. Kriege, Lina Humbeck, Oliver Koch, 2019, Encyclopedia of Bioinformatics and Computational Biology.

Scaffold Hunter: a comprehensive visual analytics framework for drug discovery

Karsten Klein, Nils M. Kriege, Petra Mutzel, 2017, Journal of Cheminformatics.

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

Oliver Koch, Tobias Brinkjost, Lina Humbeck, 2018, Journal of Cheminformatics.

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

Y. Moreau, A. Schuffenhauer, J. Simm, 2021 .

Conformal efficiency as a metric for comparative model assessment befitting federated learning

Lewis H. Mervin, Anastasia Pentina, A. Schuffenhauer, 2023, Artificial Intelligence in the Life Sciences.

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

Bernd Beck, Yves Moreau, Jaak Simm, 2021 .

CHIPMUNK: A Virtual Synthesizable Small‐Molecule Library for Medicinal Chemistry, Exploitable for Protein–Protein Interaction Modulators

Petra Mutzel, Oliver Koch, Till Schäfer, 2018, ChemMedChem.

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

Y. Moreau, A. Schuffenhauer, J. Simm, 2021, Journal of Cheminformatics.

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

Lewis H. Mervin, Djork-Arné Clevert, T. Morawietz, 2023, Journal of chemical information and modeling.

Discovery of an Unexpected Similarity in Ligand Binding between BRD4 and PPARγ.

O. Koch, L. Humbeck, Saskia Spitzer, 2019, ACS chemical biology.

What Can We Learn from Bioactivity Data? Chemoinformatics Tools and Applications in Chemical Biology Research.

Oliver Koch, Lina Humbeck, O. Koch, 2017, ACS chemical biology.