Knut Baumann

23 papers Journal 22Unranked 1
YearRankTypeTitle / Venue / Authors
2024 — conf
VISPER - Visualization System for Interactions between Proteins and Drugs for Exploratory Research.
VCBM
Daniel Dehncke, Vinzenz Fiebach, Lennart Kinzel, Knut Baumann, Tim Kacprowski
2023 J jnl
Large-scale evaluation of k-fold cross-validation ensembles for uncertainty estimation.
J. Cheminformatics
Thomas-Martin Dutschmann, Lennart Kinzel, Antonius ter Laak, Knut Baumann
2018 J jnl
xMaP - An Interpretable Alignment-Free Four-Dimensional Quantitative Structure-Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles.
J. Chem. Inf. Model.
Jan Dreher, Josef Scheiber, Nikolaus Stiefl, Knut Baumann
2017 J jnl
Efficiency of different measures for defining the applicability domain of classification models.
J. Cheminformatics
Waldemar Klingspohn, Miriam Mathea, Antonius ter Laak, Nikolaus Heinrich, Knut Baumann
2015 J jnl
Data quality in drug discovery: the role of analytical performance in ligand binding assays.
J. Comput. Aided Mol. Des.
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
2014 J jnl
Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation.
J. Cheminformatics
Désirée Baumann, Knut Baumann
2014 J jnl
inSARa: Intuitive and Interactive SAR Interpretation by Reduced Graphs and Hierarchical MCS-Based Network Navigation.
J. Chem. Inf. Model.
Sabrina Wollenhaupt, Knut Baumann
2014 J jnl
inSARa: intuitive single-target (large-scale) SAR interpretation and multi-target cross-reactivity analysis.
J. Cheminformatics
Sabrina Wollenhaupt, Knut Baumann
2013 J jnl
Combination of fingerprints and MCS-based (inSARa) networks for Structure-Activity-Relationship analysis.
J. Cheminformatics
Sabrina Wollenhaupt, Knut Baumann
2013 J jnl
Reliable estimation of externally validated prediction errors for QSAR models.
J. Cheminformatics
Désirée Baumann, Knut Baumann
2012 J jnl
CavKA
J. Cheminformatics
Florian Koelling, Knut Baumann
2012 J jnl
INSARA: a new method for the analysis and visualization of Structure-Activity-Relationships.
J. Cheminformatics
Sabrina Wollenhaupt, Knut Baumann
2011 J jnl
Cavka - a new automatic pharmacophore elucidation method in progress.
J. Cheminformatics
Florian Koelling, Knut Baumann
2011 J jnl
Comparison of ATP binding sites using structure-based similarity methods and molecular interaction fields.
J. Cheminformatics
Jan Dreher, Knut Baumann
2010 J jnl
Cross-validation is dead. Long live cross-validation! Model validation based on resampling.
J. Cheminformatics
Knut Baumann
2009 J jnl
Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data.
J. Chem. Inf. Model.
Sebastian G. Rohrer, Knut Baumann
2008 J jnl
Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics.
J. Chem. Inf. Model.
Sebastian G. Rohrer, Knut Baumann
2006 J jnl
ErG: 2D Pharmacophore Descriptions for Scaffold Hopping.
J. Chem. Inf. Model.
Nikolaus Stiefl, Ian A. Watson, Knut Baumann, Andrea Zaliani
2005 J jnl
Structure-Based Validation of the 3D-QSAR Technique MaP.
J. Chem. Inf. Model.
Nikolaus Stiefl, Knut Baumann
2004 J jnl
Validation tools for variable subset regression.
J. Comput. Aided Mol. Des.
Knut Baumann, Nikolaus Stiefl
2003 J jnl
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.
Nikolaus Stiefl, Gerhard Bringmann, Christian Rummey, Knut Baumann
2002 J jnl
An Alignment-Independent Versatile Structure Descriptor for QSAR and QSPR Based on the Distribution of Molecular Features.
J. Chem. Inf. Comput. Sci.
Knut Baumann
1997 J jnl
Accord for Excel.
J. Chem. Inf. Comput. Sci.
Knut Baumann