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Fig. 3 | Journal of Cheminformatics

Fig. 3

From: On the difficulty of validating molecular generative models realistically: a case study on public and proprietary data

Fig. 3

An example of data division according to stages and bioactivities. The region of α that consists of more than middle activity compounds in the stage of early corresponds to the training dataset for fine-tunning to produce focused agent. The region of β consists of low and middle activity compounds in the middle and late stage, and the region of γ consists of more than high activity compounds in the middle and late stage. The X-axis is unitless

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Journal of Cheminformatics

ISSN: 1758-2946

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