Structure-Based Drug Design on CrossDocked 2020 (test)
-9.8Top-1 Docking Score (Avg)ELILLM-diff
Evaluation Results
| Method | Links | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ELILLM-diffInitialization=Integrated with TargetDiff, Backbone=LLaMA 3.12026.01 | -9.8 | -9.8 | -9.37 | -9.31 | -9.09 | -9.03 | -8.74 | -8.65 | 49 | 49 | 57 | 56 | 67 | 68 | |
| TargetDiffYear=20232026.01 | -9.38 | -9.38 | -8.86 | -8.78 | -8.53 | -8.43 | -8.13 | -8 | 48 | 48 | 58 | 58 | 72 | 71 | |
| ALIDiffYear=20242026.01 | -9.37 | -9.37 | -8.85 | -8.8 | -8.52 | -8.4 | -8.11 | -8.01 | 50 | 50 | 57 | 56 | 73 | 71 | |
| ELILLM-randInitialization=Random chemical space, Backbone=LLaMA 3.12026.01 | -9.33 | -9.33 | -8.98 | -8.93 | -8.74 | -8.68 | -8.44 | -8.36 | 46 | 45 | 63 | 63 | 69 | 70 | |
| Pocket2MolYear=20222026.01 | -9.15 | -9.15 | -8.85 | -8.82 | -8.64 | -8.6 | -8.38 | -8.32 | 56 | 57 | 74 | 75 | 69 | 71 | |
| LMLF-diffInitialization=Integrated with TargetDiff, Year=20242026.01 | -9.05 | -9.05 | -8.52 | -8.43 | -8.19 | -8.11 | -7.79 | -7.67 | 53 | 53 | 64 | 63 | 78 | 77 | |
| LMLF-randInitialization=Random chemical space, Year=20242026.01 | -8.66 | -8.66 | -8.17 | -8.1 | -7.87 | -7.78 | -7.5 | -7.4 | 57 | 59 | 77 | 79 | 81 | 80 | |
| Random InitDescription=Randomly constructed initial molecule set2026.01 | -8.62 | -8.62 | -8.19 | -8.14 | -7.9 | -7.81 | -6.38 | -7.42 | 53 | 53 | 76 | 77 | 78 | 77 | |
| TamGenYear=20242026.01 | -8.53 | -8.53 | -8.11 | -8.05 | -7.72 | -7.65 | -7.7 | -7.62 | 56 | 56 | 77 | 78 | 75 | 74 | |
| ARYear=20212026.01 | -8.41 | -8.41 | -8.08 | -8.03 | -7.88 | -7.82 | -7.64 | -7.56 | 51 | 50 | 63 | 63 | 70 | 70 | |
| liGANYear=20222026.01 | -8.13 | -8.13 | -7.78 | -7.73 | -7.58 | -7.53 | -7.34 | -7.26 | 39 | 39 | 59 | 57 | 66 | 67 |