Augmented BindingNet dataset for enhanced ligand binding pose predictions using deep learning.

Figure 4B illustrates a notable trend: as the ligand similarity of the training dataset decreased from 1.0 to 0.3, the success rate (ligand RMSD < 2 Å) of Uni-Mol model significantly decreased from 60.98% to 38.55%, with only 10.98% ligands achieved a pose within 1 Å (Fig. 4B ).

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