Predicting interactions with proteins on LIT-PCBA (test)
0.815ROC-AUCGEM-2
Evaluation results
| Method | Links | |||||
|---|---|---|---|---|---|---|
| GEM-2Pre-trained=true2024.02 | 0.815 | — | — | — | — | |
| EGT + TGT-At-DPInput coordinates=TGT-At-DP2024.02 | 0.815 | — | — | — | — | |
| EGT + RDKitInput coordinates=RDKit2024.02 | 0.812 | — | — | — | — | |
| EGTPre-trained=true2024.02 | 0.789 | — | — | — | — | |
| GEMPre-trained=true2024.02 | 0.784 | — | — | — | — | |
| GEM-2Pre-trained=false2024.02 | 0.776 | — | — | — | — | |
| GEMPre-trained=false2024.02 | 0.766 | — | — | — | — | |
| FP-GNN2024.02 | 0.759 | — | — | — | — | |
| GAT2024.02 | 0.752 | — | — | — | — | |
| GCN2024.02 | 0.723 | — | — | — | — | |
| EGTPre-trained=false2024.02 | 0.667 | — | — | — | — | |
| S-MolSearchzero-shot=true, similarity_threshold=0.92024.08 | 0.6178 | 8.48 | 11.97 | 7.36 | 3.21 | |
| Gninazero-shot=true2024.08 | 0.6093 | 5.4 | — | 4.63 | — | |
| BigBindzero-shot=true2024.08 | 0.608 | — | — | 3.82 | — | |
| S-MolSearchzero-shot=true, similarity_threshold=0.42024.08 | 0.5734 | 7.58 | 10.93 | 6.28 | 2.47 | |
| Planetzero-shot=true2024.08 | 0.5731 | — | 4.64 | 3.87 | 2.43 | |
| DrugCLIPzero-shot=true2024.08 | 0.5717 | 6.23 | 8.56 | 5.51 | 2.27 | |
| DeepDTAzero-shot=true2024.08 | 0.5627 | 2.53 | — | 1.47 | — | |
| LIGSIFTzero-shot=true2024.08 | 0.5494 | — | — | 2.39 | — | |
| SHAFTSzero-shot=true2024.08 | 0.5453 | — | — | 2.79 | — | |
| Glide-SPzero-shot=true2024.08 | 0.5315 | 4 | 3.17 | 3.41 | 2.01 | |
| ROCSzero-shot=true2024.08 | 0.5241 | — | — | 2.48 | — | |
| Phase Shapezero-shot=true2024.08 | 0.5224 | — | — | 2.98 | — | |
| Surflexzero-shot=true2024.08 | 0.5147 | — | — | 2.5 | — |