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ResearchFormerly WizWand

Virtual Screening on DUD-E

15.82EF 5%S-MolSearch
1.65525.33269.0112.6874Aug 27, 2024Dec 18, 2024Apr 10, 2025Aug 2, 2025Nov 23, 2025Mar 16, 2026Jul 8, 2026
Updated 3mo ago

Evaluation results

MethodLinks
S-MolSearchsetting=zero-shot, threshold=0.92024.0815.820.925675.3751.547.94
S-MolSearchsetting=zero-shot, threshold=0.42024.0811.440.846154.2240.8534.6
h-MINTzero-shot=true, training_data=PDBBind only2026.0410.760.84450.476435.0629.91
DrugCLIPsetting=zero-shot2024.0810.660.809350.5238.0731.89
LigUnityzero-shot=true, training_data=PDBBind only2026.0410.260.81690.460134.4429.07
DrugCLIPzero-shot=true, training_data=PDBBind only2026.0410.180.81390.459634.2729.01
SHAFTSsetting=zero-shot2024.089.670.782——32.49
Phase Shapesetting=zero-shot2024.089.010.767——30.33
LIGSIFTsetting=zero-shot2024.088.010.784——25.89
SciReasoner2026.077.7————
Glide-SPsetting=zero-shot2024.087.230.76740.719.3916.18
Glide-SPzero-shot=true2026.047.230.7670.40719.3916.18
ConfSeq2026.077.12————
ROCSsetting=zero-shot2024.086.890.752——23.79
OnionNetsetting=zero-shot2024.085.40.59718.622.848.83
Planetsetting=zero-shot2024.085.40.716—10.238.83
Planetzero-shot=true2026.045.40.716—10.238.83
Vinasetting=zero-shot2024.084.440.716—9.137.32
Vinazero-shot=true2026.044.440.716—9.137.32
Pafnucysetting=zero-shot2024.083.760.631116.54.243.86
Pafnucyzero-shot=true2026.043.760.63110.1654.243.86
NN-scorezero-shot=true2026.043.120.6830.1224.164.02
RFscorezero-shot=true2026.042.980.65210.12414.94.52
OnionNetzero-shot=true2026.042.20.59710.08622.842.84