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  • 标题:ROBUSTNESS IN EXPERIMENTAL DESIGN: A STUDY ON THE RELIABILITY OF SELECTION APPROACHES
  • 本地全文:下载
  • 作者:Stefan Brandmaier ; Igor V Tetko
  • 期刊名称:Computational and Structural Biotechnology Journal
  • 印刷版ISSN:2001-0370
  • 出版年度:2013
  • 卷号:7
  • 期号:9
  • DOI:10.5936/csbj.201305002
  • 语种:
  • 出版社:Computational and Structural Biotechnology Journal
  • 摘要: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.
  • 关键词:Design of experiments ; outliers ; compound selection ; representative sampling ; similarity selection ; descriptor selection
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