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Fig. 9 | Journal of Cheminformatics

Fig. 9

From: Prediction of blood–brain barrier and Caco-2 permeability through the Enalos Cloud Platform: combining contrastive learning and atom-attention message passing neural networks

Fig. 9

Visualization of the atom attention weights of three selective inhibitors of ERAP1. Atoms with positive contribution to permeability are colored in green, while atoms with negative contribution are colored in red. The intensity of the color indicates the absolute value of the attention weights. A DG013A, B 4-methoxy-3-(N-(2-(piperidin-1-yl)-5-(trifluoromethyl) phenyl)sulfamoyl)benzoic acid, C (1-(1-(4-acetylpiperazine-1-carbonyl)cyclohexyl)-3-(p-tolyl)urea

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Journal of Cheminformatics

ISSN: 1758-2946

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