Datasets › ATC-SMILES
ATC-SMILES
The benchmark ATC-SMILES is built for ATC classification. ATC-SMILES consists of 4545 compounds/drugs and their SMILES sequences. The benchmark is with the maximum coverage (81.34%) of KEGG dataset which contains all 5588 known drugs/compounds used for ATC analysis. Prior to this benchmark, the most widely adopted one is Chen-2012 which covers 3883 (69.49%) drugs in KEGG and is mainly used for generating inter-drug correlations (e.g. STITCH). The two benchmarks are compared in Table 1. ATC-SMILES is designed to be inclusive to Chen-2012, but there are 2.16% misalignment due to the mismatching of drug IDs that we will explain soon. ATC-SMILES can be extended with new drugs much easier than previous benchmarks as long as the SMILES sequences are available. Trails/experiments are not a must.
Benchmarks archive 2025-07-28
All 1 leaderboard whose dataset resolves to this page shown (sort by any header). "First row" is the archive's own first row at snapshot, in the archive's row order; nothing here re-ranks and metric direction is not asserted.
| First row (archive order) | Paper | Code | ||||
|---|---|---|---|---|---|---|
| Drug ATC Classification | ATC-SMILES | GraphATC Absolute False 0.0068 | GraphATC: advancing multilevel and multi-label... | lookwei/GraphATC | 2 | Compare |
Papers archive 2025-07-28
2 shown of 2 papers with a leaderboard row on this dataset's benchmarks, newest first. The archive's own "papers using this dataset" list was never published, so this is the benchmark-backed subset; the archive's count for this dataset is 2. The Syntology column is from Syntology's graph (read 2026-09-24), stated per sample; it is not part of any archive number.
| Date | Samples run Syntology | |||
|---|---|---|---|---|
| GraphATC: advancing multilevel and multi-label anatomical therapeutic chemical classification via atom-level graph learning | 1 | 1 | 26 Apr 2025 | not harvested |
| Identifying the kind behind SMILES—anatomical therapeutic chemical classification using structure-only representations | 1 | 1 | 26 Aug 2022 | not harvested |
Dataset loaders archive 2025-07-28
No loader listed in the archive.
Tasks archive 2025-07-28
License archive 2025-07-28
No licence recorded in the archive. Absence here is not a statement about the dataset's terms.
Modalities archive 2025-07-28
No modality tagged.
Languages archive 2025-07-28
No language tagged.
Variants archive 2025-07-28
- ATC-SMILES
1 variant name, as the archive lists them.
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections