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Molecules (Basel, Switzerland)|November 13, 2021
Evaluating High-Variance Leaves as Uncertainty Measure for Random Forest RegressionThomas-Martin Dutschmann, Knut BaumannMolecular Informatics|May 28, 2024
Chemoinformatic regression methods and their applicability domainThomas-Martin Dutschmann, Valerie Schlenker, Knut BaumannJournal of Cheminformatics|April 28, 2023
Large-scale evaluation of k-fold cross-validation ensembles for uncertainty estimationThomas-Martin Dutschmann, Lennart Kinzel, Antonius Ter Laak, et al.Journal of Chemical Information and Computer Sciences|February 22, 2002
An alignment-independent versatile structure descriptor for QSAR and QSPR based on the distribution of molecular featuresKnut BaumannJournal of Chemical Information and Modeling|June 1, 2005
Structure-based validation of the 3D-QSAR technique MaPNikolaus Stiefl, Knut BaumannJournal of Chemical Information and Modeling|May 23, 2014
inSARa: intuitive and interactive SAR interpretation by reduced graphs and hierarchical MCS-based network navigationSabrina Wollenhaupt, Knut BaumannJournal of Cheminformatics|December 16, 2014
Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validationDésirée Baumann, Knut BaumannJournal of Computer-Aided Molecular Design|February 26, 2005
Validation tools for variable subset regressionKnut Baumann, Nikolaus StieflJournal of Medicinal Chemistry|April 4, 2003
Mapping property distributions of molecular surfaces: algorithm and evaluation of a novel 3D quantitative structure-activity relationship techniqueNikolaus Stiefl, Knut BaumannJournal of Chemical Information and Modeling|April 3, 2008
Impact of benchmark data set topology on the validation of virtual screening methods: exploration and quantification by spatial statisticsSebastian G Rohrer, Knut BaumannPageof 5