Fig. 5: Docking simulations of IDK compounds with mTOR and MEK1 structures.
From: De novo generation of multi-target compounds using deep generative chemistry
a Lowest energy docking position of trametinib (red) in MEK1 crystal structure (gray). b Lowest energy docking position of trametinib (red) in the co-complex crystal structure of mTOR-FRB (black) and FKBP12 (gray). c Lowest energy docking position of rapamycin (blue) in MEK crystal structure (gray). d Lowest energy docking position of rapamycin (blue) in the co-complex crystal structure of mTOR-FRB (black) and FKBP12 (gray). e Lowest energy docking position of POLYGON generated compound IDK12008 (green) in MEK1 crystal structure. f Lowest energy docking position of POLYGON-generated compound IDK12008 (green) in co-complex crystal structure of mTOR-FRB (black) and FKBP12 (gray).
