Zobrazeno 1 - 10 of 114 pro vyhledávání: '"Knut, Baumann"'
1
Akademický článek
Large-scale evaluation of k-fold cross-validation ensembles for uncertainty estimation
Autor: Thomas-Martin Dutschmann, Lennart Kinzel, Antonius ter Laak, Knut Baumann
Publikováno v: Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-16 (2023)
Abstract It is insightful to report an estimator that describes how certain a model is in a prediction, additionally to the prediction alone. For regression tasks, most approaches implement a variation of the ensemble method, apart from few exception
Externí odkaz: https://doaj.org/article/d214619339c64924bb226ee92fa0faac
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3
Akademický článek
Evaluating High-Variance Leaves as Uncertainty Measure for Random Forest Regression
Autor: Thomas-Martin Dutschmann, Knut Baumann
Publikováno v: Molecules, Vol 26, Iss 21, p 6514 (2021)
Uncertainty measures estimate the reliability of a predictive model. Especially in the field of molecular property prediction as part of drug design, model reliability is crucial. Besides other techniques, Random Forests have a long tradition in mach
Externí odkaz: https://doaj.org/article/d15d70fe033b45f9aeceb06f4d3b08ee
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4
Akademický článek
Efficiency of different measures for defining the applicability domain of classification models
Autor: Waldemar Klingspohn, Miriam Mathea, Antonius ter Laak, Nikolaus Heinrich, Knut Baumann
Publikováno v: Journal of Cheminformatics, Vol 9, Iss 1, Pp 1-17 (2017)
Abstract The goal of defining an applicability domain for a predictive classification model is to identify the region in chemical space where the model’s predictions are reliable. The boundary of the applicability domain is defined with the help of
Externí odkaz: https://doaj.org/article/5ee9fb92b3e141c986510c106c77ee44
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5
Akademický článek
Formulation of Cannabidiol in Colloidal Lipid Carriers
Autor: Nadine Monika Francke, Frederic Schneider, Knut Baumann, Heike Bunjes
Publikováno v: Molecules, Vol 26, Iss 5, p 1469 (2021)
In this study, the general processability of cannabidiol (CBD) in colloidal lipid carriers was investigated. Due to its many pharmacological effects, the pharmaceutical use of this poorly water-soluble drug is currently under intensive research and c
Externí odkaz: https://doaj.org/article/9ff8bbd6daa74537be3bdaa00382f0e9
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6
Formulation of Cannabidiol in Colloidal Lipid Carriers
Autor: Frederic Schneider, Knut Baumann, Heike Bunjes, Nadine Monika Francke
Publikováno v: Molecules 2021, 26(5), 1469; https://doi.org/10.3390/molecules26051469--Molecules annual : CD-ROM and print archive edition of Molecules, journal of synthetic organic and natural product chemistry--1431-5157--1420-3049
Molecules
Volume 26
Issue 5
Molecules, Vol 26, Iss 1469, p 1469 (2021)
In this study, the general processability of cannabidiol (CBD) in colloidal lipid carriers was investigated. Due to its many pharmacological effects, the pharmaceutical use of this poorly water-soluble drug is currently under intensive research and c
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::725135f2f7c1da9eb64f1e750147218a
http://publikationsserver.tu-braunschweig.de/get/69421
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7
Novel strategies for the formulation and processing of poorly water-soluble drugs
Autor: Frederic Schneider, Alexandros Repanas, Knut Baumann, Andreas Dietzel, Heike Bunjes, Arno Kwade, Thomas Lorenz, Jan H. Finke, Katrin Göke, Denise Steiner, Birgit Glasmacher
Publikováno v: European Journal of Pharmaceutics and Biopharmaceutics. 126:40-56
Low aqueous solubility of active pharmaceutical ingredients presents a serious challenge in the development process of new drug products. This article provides an overview on some of the current approaches for the formulation of poorly water-soluble
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f93c9600ec406f4b5442167700ac723b
https://doi.org/10.1016/j.ejpb.2017.05.008
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8
xMaP—An Interpretable Alignment-Free Four-Dimensional Quantitative Structure–Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles
Autor: Jan Dreher, Josef Scheiber, Knut Baumann, Nikolaus Stiefl
Publikováno v: Journal of Chemical Information and Modeling. 58:165-181
A novel alignment-free molecular descriptor called xMaP (flexible MaP descriptor) is introduced. The descriptor is the advancement of the previously published translationally and rotationally invariant three-dimensional (3D) descriptor MaP (mapping p
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::840054d8d2b2c94568bae5dfa4dce0d7
https://doi.org/10.1021/acs.jcim.7b00419
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9
A diverse benchmark based on 3D matched molecular pairs for validating scoring functions
Autor: Lena, Kalinowsky, Julia, Weber, Shantheya, Balasupramaniam, Knut, Baumann, Ewgenij, Proschak
Publikováno v: ACS Omega, Vol 3, Iss 5, Pp 5704-5714 (2018)
ACS Omega
The prediction of protein–ligand interactions and their corresponding binding free energy is a challenging task in structure-based drug design and related applications. Docking and scoring is broadly used to propose the binding mode and underlying
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid_dedup__::0819061790b837fc69743abd3164a561
http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/47211
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