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Fig. 3 | Journal of Cheminformatics

Fig. 3

From: Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion

Fig. 3

The relationship between the rules from expanded dataset and experimental dataset. A The composition and amplification effect of rules and transformations by expanded dataset. B The plots of the extended rules versus the measured magnitude of the property change for experimental transformations. C The plots of the extended rules versus the measured magnitude of the property change for experimental rules. Above figures have that MMPA-by-QSAR method can be used for transformation and rules amplification, where the expanded rules also agree well with the magnitude and directionality of the experimental rules

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