ATC-GRAPH

ATC-GRAPH is the most extensive ATC benchmark dataset. All drugs in the benchmarks are linked to their Mol files instead of the SMILES sequences utilized in earlier benchmarks. This shift allows for more precise and detailed modeling and learning. In terms of scale, ATC-GRAPH surpasses Chen-2012 and ATC-SMILES by 36.78% and 16.85%, respectively. Significantly, ATC-GRAPH was curated through a cross-validation process involving multiple resources such as KEGG, PubChem, ChEMBL, ChemSpider, and ChemicalBook. This results in ATC-GRAPH being distinguished by its timeliness and comprehensive coverage across all five levels and drug genres.