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Fig. 8 | Journal of Cheminformatics

Fig. 8

From: How can SHAP values help to shape metabolic stability of chemical compounds?

Fig. 8

available at

Chemical spaces of training (blue) and test set (red) for a human and b rat data. The figure presents visualization of chemical spaces of training and test set to indicate the possible bias of the results connected with the improper dataset division into the training and test set part. The analysis was generated using ECFP4 in the form of the principal component analysis with the webMolCS tool

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