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. Author manuscript; available in PMC: 2022 Oct 2.
Published in final edited form as: Proc Mach Learn Res. 2022 Jul;162:5777–5792.

Figure 4.

Figure 4.

3D visualization of ligands docked against ESR1 and ACAA1. LIMO-generated ligands (one for each protein) are shown in yellow, and raloxifene, a cancer drug that targets ESR1, is shown in pink. The protein pocket is displayed as semi-opaque, and nearby structures of the protein are shown in blue. Docked poses were generated by GLIDE (Friesner et al., 2004) for ESR1 and AutoDock-GPU (Santos-Martins et al., 2021) for ACAA1. Favorable atom-atom interactions between ligand and protein are shown with a dashed yellow line.