Accord for Excel. - Knut Baumann (J. Chem. Inf. Comput. Sci., 1997)

An Alignment-Independent Versatile Structure Descriptor for QSAR and QSPR Based on the Distribution of Molecular Features. - Knut Baumann (J. Chem. Inf. Comput. Sci., 2002)

Evaluation of extended parameter sets for the 3D-QSAR technique MaP: Implications for interpretability and model quality exemplified by antimalarially active naphthylisoquinoline alkaloids. - Nikolaus Stiefl; Gerhard Bringmann; Christian Rummey; Knut Baumann (J. Comput. Aided Mol. Des., 2003)

Validation tools for variable subset regression. - Knut Baumann; Nikolaus Stiefl (J. Comput. Aided Mol. Des., 2004)

Structure-Based Validation of the 3D-QSAR Technique MaP. - Nikolaus Stiefl; Knut Baumann (J. Chem. Inf. Model., 2005)

ErG: 2D Pharmacophore Descriptions for Scaffold Hopping. - Nikolaus Stiefl; Ian A. Watson; Knut Baumann; Andrea Zaliani (J. Chem. Inf. Model., 2006)

Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics. - Sebastian G. Rohrer; Knut Baumann (J. Chem. Inf. Model., 2008)

Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data. - Sebastian G. Rohrer; Knut Baumann (J. Chem. Inf. Model., 2009)

Cross-validation is dead. Long live cross-validation! Model validation based on resampling. - Knut Baumann (J. Cheminformatics, 2010)

Comparison of ATP binding sites using structure-based similarity methods and molecular interaction fields. - Jan Dreher; Knut Baumann (J. Cheminformatics, 2011)

Cavka - a new automatic pharmacophore elucidation method in progress. - Florian Koelling; Knut Baumann (J. Cheminformatics, 2011)

CavKAHYBRID - between hard spheres and Gaussians. - Florian Koelling; Knut Baumann (J. Cheminformatics, 2012)

INSARA: a new method for the analysis and visualization of Structure-Activity-Relationships. - Sabrina Wollenhaupt; Knut Baumann (J. Cheminformatics, 2012)

Reliable estimation of externally validated prediction errors for QSAR models. - Désirée Baumann; Knut Baumann (J. Cheminformatics, 2013)

Combination of fingerprints and MCS-based (inSARa) networks for Structure-Activity-Relationship analysis. - Sabrina Wollenhaupt; Knut Baumann (J. Cheminformatics, 2013)

Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation. - Désirée Baumann; Knut Baumann (J. Cheminformatics, 2014)

inSARa: intuitive single-target (large-scale) SAR interpretation and multi-target cross-reactivity analysis. - Sabrina Wollenhaupt; Knut Baumann (J. Cheminformatics, 2014)

inSARa: Intuitive and Interactive SAR Interpretation by Reduced Graphs and Hierarchical MCS-Based Network Navigation. - Sabrina Wollenhaupt; Knut Baumann (J. Chem. Inf. Model., 2014)

Data quality in drug discovery: the role of analytical performance in ligand binding assays. - Hermann Wätzig; Imke Oltmann-Norden; Franziska Steinicke; Hassan A. Alhazmi; Markus Nachbar; Deia Abd El-Hady; Hassan M. Albishri; Knut Baumann; Thomas E. Exner; Frank M. Boeckler; Sami El Deeb (J. Comput. Aided Mol. Des., 2015)

Efficiency of different measures for defining the applicability domain of classification models. - Waldemar Klingspohn; Miriam Mathea; Antonius ter Laak; Nikolaus Heinrich; Knut Baumann (J. Cheminformatics, 2017)

xMaP - An Interpretable Alignment-Free Four-Dimensional Quantitative Structure-Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles. - Jan Dreher; Josef Scheiber; Nikolaus Stiefl; Knut Baumann (J. Chem. Inf. Model., 2018)

Large-scale evaluation of k-fold cross-validation ensembles for uncertainty estimation. - Thomas-Martin Dutschmann; Lennart Kinzel; Antonius ter Laak; Knut Baumann (J. Cheminformatics, 2023)

VISPER - Visualization System for Interactions between Proteins and Drugs for Exploratory Research. - Daniel Dehncke; Vinzenz Fiebach; Lennart Kinzel; Knut Baumann; Tim Kacprowski (VCBM, 2024)