In silico multiscale drug design to discover key structural features of potential JAK2 inhibitors - Supporting information

<strong>MD simulations</strong>

<strong>Table S1.</strong> Structure and biological activities of 2-aminopyrimidine derivatives.

<strong>Table S2.</strong> The statistical results of CoMFA and CoMSIA models.

<strong>Table S3.</strong> The statistical results of HQSAR models.

<strong>Table S4.</strong> Experimental and predicted biological activities of 2-aminopyrimidine derivatives derived from various QSAR models.

<strong>Table S5.</strong> The physiochemical properties of new proposed 2-aminopyrimidines

<strong>Figure S1.</strong> Experimental log(1/IC50) and predicted log(1/IC50) for best QSAR model for SET-2-CoMSIA (a), SET-2-HQSAR (b), Ba/F3 JAK2V617F-CoMSIA (c) and Ba/F3 JAK2V617F -HQSAR (d).

<strong>Figure S2</strong>. The different binding modes of compounds <strong>8</strong>(cyan) and <strong>9</strong>(pink) derived from molecular docking calculations

<strong>Figure S3.</strong> RMSD values of the complexes during 20 ns MD simulations of compounds 2, 4, 12, 13, 14 and 32, respectively.

<strong>Figure S4.</strong> The binding mode of designed compounds <strong>D01</strong>(a) and <strong>D02</strong>(b) derived from molecular docking calculations.
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