Zobrazeno 1 - 10
of 25
pro vyhledávání: '"Martin Gütlein"'
Autor:
Christoph Helma, David Vorgrimmler, Denis Gebele, Martin Gütlein, Barbara Engeli, Jürg Zarn, Benoit Schilter, Elena Lo Piparo
Publikováno v:
Frontiers in Pharmacology, Vol 9 (2018)
This study compares the accuracy of (Q)SAR/read-across predictions with the experimental variability of chronic lowest-observed-adverse-effect levels (LOAELs) from in vivo experiments. We could demonstrate that predictions of the lazy structure-activ
Externí odkaz:
https://doaj.org/article/007b1792f28b400cb91733af6433653a
Autor:
Monika Batke, Martin Gütlein, Falko Partosch, Ursula Gundert-Remy, Christoph Helma, Stefan Kramer, Andreas Maunz, Madeleine Seeland, Annette Bitsch
Publikováno v:
Frontiers in Pharmacology, Vol 7 (2016)
1.AbstractInterest is increasing in the development of non-animal methods for toxicological evaluations. These methods are however, particularly challenging for complex toxicological endpoints such as repeated dose toxicity. European Legislation, e.g
Externí odkaz:
https://doaj.org/article/0e0db98bc3f84328a4051111cc5ed665
Autor:
Stefan Kramer, Kathrin Fenner, Emanuel Schmid, Jörg Wicker, Martin Gütlein, Diogo A. R. S. Latino
Publikováno v:
Environmental science. Processes & impacts
Developing models for the prediction of microbial biotransformation pathways and half-lives of trace organic contaminants in different environments requires as training data easily accessible and sufficiently large collections of respective biotransf
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::89e10b9c26d44bfca49d137ac75638de
https://pubmed.ncbi.nlm.nih.gov/28229138
https://pubmed.ncbi.nlm.nih.gov/28229138
Autor:
Christoph Helma, Monika Batke, Stefan Kramer, Falko Partosch, Madeleine Seeland, Martin Gütlein, Annette Bitsch, Andreas Maunz, Ursula Gundert-Remy
Publikováno v:
Frontiers in Pharmacology
Frontiers in Pharmacology, Vol 7 (2016)
Frontiers in Pharmacology, Vol 7 (2016)
Interest is increasing in the development of non-animal methods for toxicological evaluations. These methods are however, particularly challenging for complex toxicological endpoints such as repeated dose toxicity. European Legislation, e.g., the Eur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3737a446c05cee89f729a6d7f02d77be
https://pubmed.ncbi.nlm.nih.gov/27708580
https://pubmed.ncbi.nlm.nih.gov/27708580
Autor:
Martin, Gütlein, Stefan, Kramer
Publikováno v:
Journal of Cheminformatics
Background Even though circular fingerprints have been first introduced more than 50 years ago, they are still widely used for building highly predictive, state-of-the-art (Q)SAR models. Historically, these structural fragments were designed to searc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::a867023edac2ccb6c590610e1bbaa3c7
https://pubmed.ncbi.nlm.nih.gov/27853484
https://pubmed.ncbi.nlm.nih.gov/27853484
Publikováno v:
Journal of Cheminformatics
Background Sound statistical validation is important to evaluate and compare the overall performance of (Q)SAR models. However, classical validation does not support the user in better understanding the properties of the model or the underlying data.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe8b6be43e89735fc57f8f3e541d51ea
https://doi.org/10.1186/s13321-014-0041-7
https://doi.org/10.1186/s13321-014-0041-7
Publikováno v:
Molecular informatics. 32(5-6)
(Q)SAR model validation is essential to ensure the quality of inferred models and to indicate future model predictivity on unseen compounds. Proper validation is also one of the requirements of regulatory authorities in order to accept the (Q)SAR mod
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::471d8457c1302593970e4511e6a83624
https://pubmed.ncbi.nlm.nih.gov/27481669
https://pubmed.ncbi.nlm.nih.gov/27481669
Publikováno v:
Journal of Cheminformatics, Vol 4, Iss 1, p 7 (2012)
Journal of Cheminformatics; Vol 4
Journal of Cheminformatics
Journal of Cheminformatics; Vol 4
Journal of Cheminformatics
Analyzing chemical datasets is a challenging task for scientific researchers in the field of chemoinformatics. It is important, yet difficult to understand the relationship between the structure of chemical compounds, their physico-chemical propertie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a3ca888e5bf9aecd9e7f157590065c38
http://www.jcheminf.com/content/4/1/7
http://www.jcheminf.com/content/4/1/7
Autor:
Ivelina Nikolova, Jörg Wicker, Pantelis Sopasakis, Christoph Helma, Dmitry Filimonov, Hitesh Patel, Natalia Skvortsova, Vladimir Poroikov, D. S. Druzhilovsky, Alexey Lagunin, Vedrin Jeliazkov, Haralambos Sarimveis, Barry Hardy, Nicki Douglas, Tatyana A. Gloriozova, Sylvia Escher, Olga Tcheremenskaia, Andreas Karwath, Stefan Kramer, Fabian Buchwald, Indira Ghosh, Georgia Melagraki, Romualdo Benigni, Surajit Ray, Tobias Girschick, Andreas Maunz, Antreas Afantitis, Sergey V. Novikov, Alexey V. Zakharov, Sunil Chawla, Martin Gütlein, Micha Rautenberg, Nina Jeliazkova, David Gallagher
Publikováno v:
Journal of Cheminformatics
Journal of Cheminformatics, Vol 2, Iss 1, p 7 (2010)
Journal of Cheminformatics; Vol 2
Journal of Cheminformatics, Vol 2, Iss 1, p 7 (2010)
Journal of Cheminformatics; Vol 2
OpenTox provides an interoperable, standards-based Framework for the support of predictive toxicology data management, algorithms, modelling, validation and reporting. It is relevant to satisfying the chemical safety assessment requirements of the RE
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53ec48bbe35403fa466dd05da5641cdd
https://pubmed.ncbi.nlm.nih.gov/20807436
https://pubmed.ncbi.nlm.nih.gov/20807436
Publikováno v:
CIDM
Scheme-specific attribute selection with the wrapper and variants of forward selection is a popular attribute selection technique for classification that yields good results. However, it can run the risk of overfitting because of the extent of the se
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::234b7c76401c874a5bd753c277557c9f
https://doi.org/10.1109/cidm.2009.4938668
https://doi.org/10.1109/cidm.2009.4938668