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Figure 11 | Journal of Cheminformatics

Figure 11

From: Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process

Figure 11

CYP inhibition optimization: statistically and practically significant transformations. The chart shows interesting transformations that are both statistically significant (significance level >2, p-value <0.01) and effective (ratio of deactivated molecules at least 55%). A number of transformations that did not have sufficient measured pairs became significant when combined with predicted pairs (were “amplified”, shown as solid red circles).

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