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2020 – today
- 2023
[j22]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): 49 (2023)
2010 – 2019
- 2018
- [j21]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): 165-181 (2018) - 2017
- [j20]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): 44 (2017) - 2015
- [j19]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): 847-865 (2015) - 2014
- [j18]Désirée Baumann, Knut Baumann:
Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation. J. Cheminformatics 6(1): 47 (2014) - [j17]Sabrina Wollenhaupt, Knut Baumann:
inSARa: intuitive single-target (large-scale) SAR interpretation and multi-target cross-reactivity analysis. J. Cheminformatics 6(S-1): 18 (2014) - [j16]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): 1578-1595 (2014) - 2013
- [j15]Sabrina Wollenhaupt, Knut Baumann:
Combination of fingerprints and MCS-based (inSARa) networks for Structure-Activity-Relationship analysis. J. Cheminformatics 5(S-1): 17 (2013) - [j14]Désirée Baumann, Knut Baumann:
Reliable estimation of externally validated prediction errors for QSAR models. J. Cheminformatics 5(S-1): 33 (2013) - 2012
- [j13]Florian Koelling, Knut Baumann:
CavKAHYBRID - between hard spheres and Gaussians. J. Cheminformatics 4(S-1): 20 (2012) - [j12]Sabrina Wollenhaupt, Knut Baumann:
INSARA: a new method for the analysis and visualization of Structure-Activity-Relationships. J. Cheminformatics 4(S-1): 44 (2012) - 2011
- [j11]Florian Koelling, Knut Baumann:
Cavka - a new automatic pharmacophore elucidation method in progress. J. Cheminformatics 3(S-1): 31 (2011) - [j10]Jan Dreher, Knut Baumann:
Comparison of ATP binding sites using structure-based similarity methods and molecular interaction fields. J. Cheminformatics 3(S-1): 34 (2011) - 2010
- [j9]Knut Baumann:
Cross-validation is dead. Long live cross-validation! Model validation based on resampling. J. Cheminformatics 2(S-1): 5 (2010)
2000 – 2009
- 2009
- [j8]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): 169-184 (2009) - 2008
- [j7]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): 704-718 (2008) - 2006
- [j6]Nikolaus Stiefl, Ian A. Watson, Knut Baumann, Andrea Zaliani:
ErG: 2D Pharmacophore Descriptions for Scaffold Hopping. J. Chem. Inf. Model. 46(1): 208-220 (2006) - 2005
- [j5]Nikolaus Stiefl, Knut Baumann:
Structure-Based Validation of the 3D-QSAR Technique MaP. J. Chem. Inf. Model. 45(3): 739-749 (2005) - 2004
- [j4]Knut Baumann, Nikolaus Stiefl:
Validation tools for variable subset regression. J. Comput. Aided Mol. Des. 18(7): 549-562 (2004) - 2003
- [j3]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): 347-365 (2003) - 2002
- [j2]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): 26-35 (2002)
1990 – 1999
- 1997
- [j1]Knut Baumann:
Accord for Excel. J. Chem. Inf. Comput. Sci. 37(2): 413-414 (1997)
Coauthor Index
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