LIT-PCBA
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Virtual Screening | LIT-PCBA Corrected canonical SMILES (Entire set) | EF1% (Mean ± SD)14.7 | 96 | |
| Predicting interactions with proteins | LIT-PCBA (test) | ROC-AUC0.815 | 24 | |
| Virtual Screening | LIT-PCBA (test) | AUROC60.93 | 17 | |
| Virtual screening | LIT-PCBA | AUROC0.6093 | 16 | |
| Structure-Based Virtual Screening | LIT-PCBA PKM2 | EF1%9.55 | 8 | |
| Structure-Based Virtual Screening | LIT-PCBA KAT2A | EF @ 1%16.67 | 8 | |
| Structure-Based Virtual Screening | LIT-PCBA FEN1 | Enrichment Factor (EF1%)52.18 | 8 | |
| Docking optimization | LIT-PCBA top-100 diverse modes | ALDH1 Score12.36 | 8 | |
| Bioactive hit diversification | Lit-PCBA | Validity100 | 5 | |
| Structure-Conditioned Molecular Design | LIT-PCBA 15 targets | Affinity Probability68 | 5 | |
| Bioactive hit diversification | Lit-PCBA (out-of-distribution) | Validity Score4 | 4 |
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