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Figure S1. Correlation Matrix for KiA3 Model (eqn 13).

Figure S2. Pareto chart of t-values for coefficients in KiA3 Model (eqn 13).

Figure S3. Correlation Matrix for REA3 Model (eqn 14).

Figure S4. Pareto chart of t-values for coefficients in REA3 Model (eqn 14).

Figure S5. Applicability domain (for training set compounds) of the MLR models employed on prediction approach A2.

Table S1. Chemical structures, MDs and property values of the library of N6-substituted-4′-thioadenosine analogues.

Table S2. Checking the main parametric assumptions and the applicability domain of the overall desirability PM involved on the prediction approach A1.

Table S3. Checking the main parametric assumptions related to the MLR models used in approach A2.

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