Virtual Screening on DUD-E
15.82EF 5%S-MolSearch
Evaluation Results
| Method | Links | |||||
|---|---|---|---|---|---|---|
| S-MolSearchsetting=zero-shot, threshold=0.92024.08 | 15.82 | 0.9256 | 75.37 | 51.5 | 47.94 | |
| S-MolSearchsetting=zero-shot, threshold=0.42024.08 | 11.44 | 0.8461 | 54.22 | 40.85 | 34.6 | |
| h-MINTzero-shot=true, training_data=PDBBind only2026.04 | 10.76 | 0.8445 | 0.4764 | 35.06 | 29.91 | |
| DrugCLIPsetting=zero-shot2024.08 | 10.66 | 0.8093 | 50.52 | 38.07 | 31.89 | |
| LigUnityzero-shot=true, training_data=PDBBind only2026.04 | 10.26 | 0.8169 | 0.4601 | 34.44 | 29.07 | |
| DrugCLIPzero-shot=true, training_data=PDBBind only2026.04 | 10.18 | 0.8139 | 0.4596 | 34.27 | 29.01 | |
| SHAFTSsetting=zero-shot2024.08 | 9.67 | 0.782 | — | — | 32.49 | |
| Phase Shapesetting=zero-shot2024.08 | 9.01 | 0.767 | — | — | 30.33 | |
| LIGSIFTsetting=zero-shot2024.08 | 8.01 | 0.784 | — | — | 25.89 | |
| SciReasoner2026.07 | 7.7 | — | — | — | — | |
| Glide-SPsetting=zero-shot2024.08 | 7.23 | 0.767 | 40.7 | 19.39 | 16.18 | |
| Glide-SPzero-shot=true2026.04 | 7.23 | 0.767 | 0.407 | 19.39 | 16.18 | |
| ConfSeq2026.07 | 7.12 | — | — | — | — | |
| ROCSsetting=zero-shot2024.08 | 6.89 | 0.752 | — | — | 23.79 | |
| OnionNetsetting=zero-shot2024.08 | 5.4 | 0.5971 | 8.62 | 2.84 | 8.83 | |
| Planetsetting=zero-shot2024.08 | 5.4 | 0.716 | — | 10.23 | 8.83 | |
| Planetzero-shot=true2026.04 | 5.4 | 0.716 | — | 10.23 | 8.83 | |
| Vinasetting=zero-shot2024.08 | 4.44 | 0.716 | — | 9.13 | 7.32 | |
| Vinazero-shot=true2026.04 | 4.44 | 0.716 | — | 9.13 | 7.32 | |
| Pafnucysetting=zero-shot2024.08 | 3.76 | 0.6311 | 16.5 | 4.24 | 3.86 | |
| Pafnucyzero-shot=true2026.04 | 3.76 | 0.6311 | 0.165 | 4.24 | 3.86 | |
| NN-scorezero-shot=true2026.04 | 3.12 | 0.683 | 0.122 | 4.16 | 4.02 | |
| RFscorezero-shot=true2026.04 | 2.98 | 0.6521 | 0.1241 | 4.9 | 4.52 | |
| OnionNetzero-shot=true2026.04 | 2.2 | 0.5971 | 0.0862 | 2.84 | 2.84 |