Structure-based drug design on protein targets (Set B)
100UniquenessJT-VAE
Evaluation results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| JT-VAEMethod paradigm=Guided2022.09 | 100 | 13 | 100 | 0.907 | 0.12 | -8.35 | |
| RationaleRLMethod paradigm=Guided2022.09 | 100 | 27 | 35 | 0.884 | 0.08 | -7.75 | |
| GEKOMethod paradigm=Guided2022.09 | 100 | 57 | 100 | 0.91 | 0.52 | -9.19 | |
| SCREENMethod paradigm=Retrieved, Sample size=1K2022.09 | 100 | 3 | 100 | 0.891 | 0.03 | -6.94 | |
| SCREENMethod paradigm=Retrieved, Sample size=200K2022.09 | 100 | 32 | 100 | 0.882 | 0.28 | -7.95 | |
| DESERT-LIGANDMethod paradigm=Ours2022.09 | 100 | 18 | 100 | 0.913 | 0.17 | -7.34 | |
| DESERT-POCKETMethod paradigm=Ours2022.09 | 100 | 61 | 100 | 0.907 | 0.55 | -9.32 | |
| 3D SBDDMethod paradigm=Supervised2022.09 | 99.9 | 5.2 | 100 | 0.853 | 0.05 | -6.39 | |
| liGANMethod paradigm=Supervised2022.09 | 99.8 | 0.2 | 100 | 0.923 | 0 | -5.34 | |
| MolEvolMethod paradigm=Guided2022.09 | 99.5 | 40.5 | 63.5 | 0.742 | 0.17 | -8.19 | |
| GraphAFMethod paradigm=Guided2022.09 | 97 | 0.5 | 100 | 0.946 | 0 | -4.22 | |
| MARSMethod paradigm=Guided2022.09 | 86 | 31.5 | 93 | 0.805 | 0.22 | -7.68 | |
| MolDQNMethod paradigm=Guided2022.09 | 76.5 | 0 | 100 | 0.742 | 0 | -5.52 | |
| GA + DMethod paradigm=Guided2022.09 | 39 | 24 | 87 | 0.852 | 0.06 | -7.22 |