Fig. 3: The attribution visualization of compound 3. | Nature Communications

Fig. 3: The attribution visualization of compound 3.

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

Fig. 3

a The SME explanation of compound 3 based on atoms; b The SME explanation of compound 3 based on BRICS substructures; c The SME explanation of compound 3 based on functional groups; d The SME explanation of compound 3 based on Murcko substructure; e The most positive/negative component of compound 3; f The identified toxicophores; g The identified detoxifying groups.

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