Knut Baumann

Publication Activity (10 Years)

Years Active: 1997-2023
Publications (10 Years): 3

Top Topics

Classification Models

Surface Properties

Mixture Of Gaussians

Software Quality Classification

Top Venues

J. Cheminformatics

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Publications

Thomas-Martin Dutschmann, Lennart Kinzel, Antonius ter Laak, Knut Baumann
Large-scale evaluation of k-fold cross-validation ensembles for uncertainty estimation. J. Cheminformatics 15 (1) (2023)
Jan Dreher, Josef Scheiber, Nikolaus Stiefl, Knut Baumann
xMaP - An Interpretable Alignment-Free Four-Dimensional Quantitative Structure-Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles. J. Chem. Inf. Model. 58 (1) (2018)
Waldemar Klingspohn, Miriam Mathea, Antonius ter Laak, Nikolaus Heinrich, Knut Baumann
Efficiency of different measures for defining the applicability domain of classification models. J. Cheminformatics 9 (1) (2017)
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
Data quality in drug discovery: the role of analytical performance in ligand binding assays. J. Comput. Aided Mol. Des. 29 (9) (2015)
Sabrina Wollenhaupt, Knut Baumann
inSARa: intuitive single-target (large-scale) SAR interpretation and multi-target cross-reactivity analysis. J. Cheminformatics 6 (S-1) (2014)
Désirée Baumann, Knut Baumann
Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation. J. Cheminformatics 6 (1) (2014)
Sabrina Wollenhaupt, Knut Baumann
inSARa: Intuitive and Interactive SAR Interpretation by Reduced Graphs and Hierarchical MCS-Based Network Navigation. J. Chem. Inf. Model. 54 (6) (2014)
Sabrina Wollenhaupt, Knut Baumann
Combination of fingerprints and MCS-based (inSARa) networks for Structure-Activity-Relationship analysis. J. Cheminformatics 5 (S-1) (2013)
Désirée Baumann, Knut Baumann
Reliable estimation of externally validated prediction errors for QSAR models. J. Cheminformatics 5 (S-1) (2013)
Florian Koelling, Knut Baumann
- between hard spheres and Gaussians. J. Cheminformatics 4 (S-1) (2012)
Sabrina Wollenhaupt, Knut Baumann
INSARA: a new method for the analysis and visualization of Structure-Activity-Relationships. J. Cheminformatics 4 (S-1) (2012)
Jan Dreher, Knut Baumann
Comparison of ATP binding sites using structure-based similarity methods and molecular interaction fields. J. Cheminformatics 3 (S-1) (2011)
Florian Koelling, Knut Baumann
Cavka - a new automatic pharmacophore elucidation method in progress. J. Cheminformatics 3 (S-1) (2011)
Knut Baumann
Cross-validation is dead. Long live cross-validation! Model validation based on resampling. J. Cheminformatics 2 (S-1) (2010)
Sebastian G. Rohrer, Knut Baumann
Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data. J. Chem. Inf. Model. 49 (2) (2009)
Sebastian G. Rohrer, Knut Baumann
Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics. J. Chem. Inf. Model. 48 (4) (2008)
Nikolaus Stiefl, Ian A. Watson, Knut Baumann, Andrea Zaliani
ErG: 2D Pharmacophore Descriptions for Scaffold Hopping. J. Chem. Inf. Model. 46 (1) (2006)
Nikolaus Stiefl, Knut Baumann
Structure-Based Validation of the 3D-QSAR Technique MaP. J. Chem. Inf. Model. 45 (3) (2005)
Knut Baumann, Nikolaus Stiefl
Validation tools for variable subset regression. J. Comput. Aided Mol. Des. 18 (7) (2004)
Nikolaus Stiefl, Gerhard Bringmann, Christian Rummey, Knut Baumann
Evaluation of extended parameter sets for the 3D-QSAR technique MaP: Implications for interpretability and model quality exemplified by antimalarially active naphthylisoquinoline alkaloids. J. Comput. Aided Mol. Des. 17 (5-6) (2003)
Knut Baumann
An Alignment-Independent Versatile Structure Descriptor for QSAR and QSPR Based on the Distribution of Molecular Features. J. Chem. Inf. Comput. Sci. 42 (1) (2002)
Knut Baumann
Accord for Excel. J. Chem. Inf. Comput. Sci. 37 (2) (1997)