Knut Baumann

Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data

Sebastian Rohrer, Knut Baumann · Journal of Chemical Information and Modeling · 2009 · 419 citations

Pharmacy, Biostatistics, Medicinal Chemistry +16

Cross-validation as the objective function for variable-selection techniques

Knut Baumann · TrAC Trends in Analytical Chemistry · 2003 · 246 citations

Computing, Data Science, Machine Learning +13

Towards a Detailed Understanding of Bacterial Metabolism—Spectroscopic Characterization of <i>Staphylococcus Epidermidis</i>

Ute Neugebauer, U. Schmid, Knut Baumann et al. · ChemPhysChem · 2006 · 201 citations

Natural Sciences, Chemistry, Microbiology +17

ErG:  2D Pharmacophore Descriptions for Scaffold Hopping

Nikolaus Stiefl, Ian A. Watson, Knut Baumann et al. · Journal of Chemical Information and Modeling · 2005 · 190 citations

Pharmacy, Medicinal Chemistry, Drug Design +12

Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation

Désirée Baumann, Knut Baumann · Journal of Cheminformatics · 2014 · 167 citations · Full text

Pharmacy, Biostatistics, Drug Design +16