Skin sensitization is an important toxic endpoint in the risk assessment of chemicals. In this paper, structure-activity relationships analysis was performed on the skin sensitization potential of 357 compounds with l...
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Skin sensitization is an important toxic endpoint in the risk assessment of chemicals. In this paper, structure-activity relationships analysis was performed on the skin sensitization potential of 357 compounds with local lymph node assay data. Structural fragments were extracted by GASTON (GrAph/Sequence/tree extractiON) from the training set. Eight fragments with accuracy significantly higher than 0.73 (p < 0.1) were retained to make up an indicator descriptor fragment. The fragment descriptor and eight other physicochemical descriptors closely related to the endpoint were calculated to construct the recursive partitioning tree (RP tree) for classification. The balanced accuracy of the training set, test set I, and test set II in the leave-one-out model were 0.846, 0.800, and 0.809, respectively. The results highlight that fragment-based RP tree is a preferable method for identifying skin sensitizers. Moreover, the selected fragments provide useful structural information for exploring sensitization mechanisms, and RP tree creates a graphic tree to identify the most important properties associated with skin sensitization. They can provide some guidance for designing of drugs with lower sensitization level.
＜正＞Skin sensitization is an important toxic endpoint to be taken into account in the risk assessment of *** this paper,SAR（structure-activity relationships） analysis was performed on the skin sensitization potent...
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＜正＞Skin sensitization is an important toxic endpoint to be taken into account in the risk assessment of *** this paper,SAR（structure-activity relationships） analysis was performed on the skin sensitization potential of 320 compounds with local lymph node assay（LLNA） *** fragments were extracted by GASTON（GrAph/Sequence/tree extractiON） based on ’quickstart principle’ from the training set.8 fragments of which the accuracy Q is significantly higher than 0.73（p＜0.1） were retained to make up an indicator descriptor *** fragment descriptor and 8 other physicochemical descriptors closely related to the endpoint,were calculated to construct the recursive partitioning tree（RP tree） for *** balanced accuracy of the training set and test set in the leave-one-out model were 0.846 and 0.800,*** results highlight that fragment-based RP tree is a preferable method for identifying skin ***,the selected fragments provide useful structural information for exploring sensitization mechanisms, and RP tree creates a graphic tree to identify the most important properties of skin sensitization. They can provide some instruction for designing of drugs with lower sensitizability.
In the analysis of large tables of M variables on N observations one is interested in the relations between the variables and it is usual to inspect the M(M‐1)/2 scatter plots of N points. Clearly, the scatter plot a...
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