Knut Baumann - researchr alias

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Viewing Publication 1 - 22 from 22

2023

Large-scale evaluation of k-fold cross-validation ensembles for uncertainty estimationThomas-Martin Dutschmann, Lennart Kinzel, Antonius ter Laak, Knut Baumann. jcheminf, 15(1):49, December 2023. [doi]

2018

xMaP - An Interpretable Alignment-Free Four-Dimensional Quantitative Structure-Activity Relationship Technique Based on Molecular Surface Properties and Conformer EnsemblesJan Dreher, Josef Scheiber, Nikolaus Stiefl, Knut Baumann. jcisd, 58(1):165-181, 2018. [doi]

2017

Efficiency of different measures for defining the applicability domain of classification modelsWaldemar Klingspohn, Miriam Mathea, Antonius ter Laak, Nikolaus Heinrich, Knut Baumann. jcheminf, 9(1):44, 2017. [doi]

2015

Data quality in drug discovery: the role of analytical performance in ligand binding assaysHermann 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. jcamd, 29(9):847-865, 2015. [doi]

2014

Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validationDésirée Baumann, Knut Baumann. jcheminf, 6(1):47, 2014. [doi]

inSARa: Intuitive and Interactive SAR Interpretation by Reduced Graphs and Hierarchical MCS-Based Network NavigationSabrina Wollenhaupt, Knut Baumann. jcisd, 54(6):1578-1595, 2014. [doi]

inSARa: intuitive single-target (large-scale) SAR interpretation and multi-target cross-reactivity analysisSabrina Wollenhaupt, Knut Baumann. jcheminf, 6(S-1):18, 2014. [doi]

2013

Reliable estimation of externally validated prediction errors for QSAR modelsDésirée Baumann, Knut Baumann. jcheminf, 5(S-1):33, 2013. [doi]

Combination of fingerprints and MCS-based (inSARa) networks for Structure-Activity-Relationship analysisSabrina Wollenhaupt, Knut Baumann. jcheminf, 5(S-1):17, 2013. [doi]

2012

HYBRID - between hard spheres and GaussiansFlorian Koelling, Knut Baumann. jcheminf, 4(S-1):20, 2012. [doi]

INSARA: a new method for the analysis and visualization of Structure-Activity-RelationshipsSabrina Wollenhaupt, Knut Baumann. jcheminf, 4(S-1):44, 2012. [doi]

2011

Comparison of ATP binding sites using structure-based similarity methods and molecular interaction fieldsJan Dreher, Knut Baumann. jcheminf, 3(S-1):34, 2011. [doi]

Cavka - a new automatic pharmacophore elucidation method in progressFlorian Koelling, Knut Baumann. jcheminf, 3(S-1):31, 2011. [doi]

2010

Cross-validation is dead. Long live cross-validation! Model validation based on resamplingKnut Baumann. jcheminf, 2(S-1):5, 2010. [doi]

2009

Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity DataSebastian G. Rohrer, Knut Baumann. jcisd, 49(2):169-184, 2009. [doi]

2008

Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial StatisticsSebastian G. Rohrer, Knut Baumann. jcisd, 48(4):704-718, 2008. [doi]

2006

ErG: 2D Pharmacophore Descriptions for Scaffold HoppingNikolaus Stiefl, Ian A. Watson, Knut Baumann, Andrea Zaliani. jcisd, 46(1):208-220, 2006. [doi]

2005

Structure-Based Validation of the 3D-QSAR Technique MaPNikolaus Stiefl, Knut Baumann. jcisd, 45(3):739-749, 2005. [doi]

2004

Validation tools for variable subset regressionKnut Baumann, Nikolaus Stiefl. jcamd, 18(7):549-562, 2004. [doi]

2003

Evaluation of extended parameter sets for the 3D-QSAR technique MaP: Implications for interpretability and model quality exemplified by antimalarially active naphthylisoquinoline alkaloidsNikolaus Stiefl, Gerhard Bringmann, Christian Rummey, Knut Baumann. jcamd, 17(5-6):347-365, 2003.

2002

An Alignment-Independent Versatile Structure Descriptor for QSAR and QSPR Based on the Distribution of Molecular FeaturesKnut Baumann. jcisd, 42(1):26-35, 2002. [doi]

1997

Accord for ExcelKnut Baumann. jcisd, 37(2):413-414, 1997. [doi]

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