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Fig. 6 | Journal of Cheminformatics

Fig. 6

From: DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach

Fig. 6

In silico generation by DeepGraphMolGen of novel molecules with predicted binding capacity to the dopamine transporter. Molecules were generated as described in the text. a Top 10 molecules as predicted by DeepGraphMolGen versus the closest molecule in the BindingdB dataset and the Tanimoto similarity thereto (encoded using the RDKit patterned fingerprint). b Distribution of Tanimoto similarities to a molecule in BindingdB dataset of the top 500 molecules

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Journal of Cheminformatics

ISSN: 1758-2946

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