Fig. 6: The attributions of different functional groups in the whole hERG dataset. | Nature Communications

Fig. 6: The attributions of different functional groups in the whole hERG dataset.

From: Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking

Fig. 6: The attributions of different functional groups in the whole hERG dataset.The alternative text for this image may have been generated using AI.

Blue colors represent attributions lower than 0 and the substructure is unfavorable to induce toxicity, while orange colors represent attributions higher than 0 and the substructure is conductive to inducing toxicity.

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