Fig. 1: Docked poses of selected starting fragment poses. | Nature Communications

Fig. 1: Docked poses of selected starting fragment poses.

From: Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors

Fig. 1

A representative set of docked poses (80 of the 500 initial fragments) are shown in the ROCK1 binding site. The binding pocket surface is shown in gray, and the hinge-binding pharmacophore is shown as two green spheres. Linkers are shown in light blue and serve as reaction vectors for product library enumeration (each fragment represents a library of ~10k molecules).

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