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Representative displacing compounds identified in the virtual screens to HIVPR (top) and PARP1 (bottom) with a significant solvated electrostatic (ES) footprint overlap. Displacing compounds in cyan, H-bonding in dashed lines, and binding pocket residues in gray. Original locations for displaced waters represented as red spheres. Bottom panels show the solvated ES footprints for each displacing compound (blue) vs the DISP reference (red).
