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Brandmaier, S. ; Tetko, I.V.

Robustness in experimental design: A study on the reliability of selection approaches.

Comp. Struc. Biotech. J. 7:e201305002 (2013)
Verlagsversion Volltext DOI PMC
Open Access Gold
Creative Commons Lizenzvertrag
The quality criteria for experimental design approaches in chemoinformatics are numerous. Not only the error performance of a model resulting from the selected compounds is of importance, but also reliability, consistency, stability and robustness against small variations in the dataset or structurally diverse compounds. We developed a new stepwise, adaptive approach, DescRep, combining an iteratively refined descriptor selection with a sampling based on the putatively most representative compounds. A comparison of the proposed strategy was based on statistical performance of models derived from such a selection to those derived by other popular and frequently used approaches, such as the Kennard-Stone algorithm or the most descriptive compound selection. We used three datasets to carry out a statistical evaluation of the performance, reliability and robustness of the resulting models. Our results indicate that stepwise and adaptive approaches have a better adaptability to changes within a dataset and that this adaptability results in a better error performance and stability of the resulting models.
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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Korrespondenzautor
Schlagwörter Design Of Experiments ; Compound Selection ; Descriptor Selection ; Outliers ; Representative Sampling ; Similarity Selection
ISSN (print) / ISBN 2001-0370
e-ISSN 2001-0370
Zeitschrift Computational and Structural Biotechnology Journal
Quellenangaben Band: 7, Heft: 9, Seiten: , Artikelnummer: e201305002 Supplement: ,
Verlag Research Network of Computational and Structural Biotechnology (RNCSB)
Nichtpatentliteratur Publikationen
Begutachtungsstatus Peer reviewed
Institut(e) Institute of Structural Biology (STB)