Knut Baumann

According to our database, Knut Baumann authored at least 22 papers between 1997 and 2023.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2023

Large-scale evaluation of k-fold cross-validation ensembles for uncertainty estimation.

Thomas-Martin Dutschmann, Lennart Kinzel, Antonius ter Laak, Knut Baumann

J. Cheminformatics, December, 2023

2018

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

2017

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

2015

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

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

inSARa: intuitive single-target (large-scale) SAR interpretation and multi-target cross-reactivity analysis.

Sabrina Wollenhaupt, Knut Baumann

J. Cheminformatics, 2014

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

Désirée Baumann, Knut Baumann

J. Cheminformatics, 2014

2013

Combination of fingerprints and MCS-based (inSARa) networks for Structure-Activity-Relationship analysis.

Sabrina Wollenhaupt, Knut Baumann

J. Cheminformatics, 2013

Reliable estimation of externally validated prediction errors for QSAR models.

Désirée Baumann, Knut Baumann

J. Cheminformatics, 2013

2012

INSARA: a new method for the analysis and visualization of Structure-Activity-Relationships.

Sabrina Wollenhaupt, Knut Baumann

J. Cheminformatics, 2012

CavKA^HYBRID - between hard spheres and Gaussians.

Florian Koelling, Knut Baumann

J. Cheminformatics, 2012

2011

Cavka - a new automatic pharmacophore elucidation method in progress.

Florian Koelling, Knut Baumann

J. Cheminformatics, 2011

Comparison of ATP binding sites using structure-based similarity methods and molecular interaction fields.

Jan Dreher, Knut Baumann

J. Cheminformatics, 2011

2010

Cross-validation is dead. Long live cross-validation! Model validation based on resampling.

Knut Baumann

J. Cheminformatics, 2010

2009

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

Sebastian G. Rohrer, Knut Baumann

J. Chem. Inf. Model., 2009

2008

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

2006

ErG: 2D Pharmacophore Descriptions for Scaffold Hopping.

Nikolaus Stiefl, Ian A. Watson, Knut Baumann, Andrea Zaliani

J. Chem. Inf. Model., 2006

2005

Structure-Based Validation of the 3D-QSAR Technique MaP.

Nikolaus Stiefl, Knut Baumann

J. Chem. Inf. Model., 2005

2004

Validation tools for variable subset regression.

Knut Baumann, Nikolaus Stiefl

J. Comput. Aided Mol. Des., 2004

2003

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

2002

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

1997

Accord for Excel.

Knut Baumann

J. Chem. Inf. Comput. Sci., 1997