Fig. 5: Docking conformations of the reference ligand and the top-scoring molecules in 500 sampled molecules from each model.
From: A structure-based framework for selective inhibitor design and optimization
Displayed with the blue background for the ATM, the green background for the PARP1, and the orange background for the USP1. Molecules from Pocket2mol are displayed in blue, Resgen in orange, surfgen in green, CMD-GEN(R1) in pink, and CMD-GEN(R2) in purple. Re-docking was conducted to validate the authenticity of the reference scoring. The docking conformations of reference molecules are highlighted in yellow, with their crystal structure conformations in white.
