Table 3 Assigning SMILES and amino acid sequences randomly

From: Improving the generalizability of protein-ligand binding predictions with AI-Bind

Version

AUROC

AUPRC

Original

0.86 ± 0.005

0.64 ± 0.009

Randomized

0.84 ± 0.004

0.62 ± 0.004

  1. A random reshuffle of SMILES and amino acid sequences does not affect the performance of DeepPurpose. This outcome suggests the limitation of DeepPurpose in learning chemical structures.
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