Unconstrained ESR1 Docking Score Minimization on ZINC250k Latent Space
-11.66ESR1 Docking Score (Run 1)CHEMSPACE
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| CHEMSPACEOptimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -11.66 | -10.52 | -10.43 | |
| WAVE (SPV)Optimization Scenario=Supervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -11.05 | -10.71 | -10.68 | |
| GRADIENT FLOWOptimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -11 | -10.67 | -10.46 | |
| HJ (SPV)Optimization Scenario=Supervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -10.68 | -10.56 | -10.52 | |
| LDOptimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -10.68 | -10.29 | -10.28 | |
| RANDOMOptimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -10.32 | -10.18 | -10.03 | |
| HJ (UNSUP)Optimization Scenario=Unsupervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -10.24 | -9.96 | -9.92 | |
| WAVE (UNSUP)Optimization Scenario=Unsupervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -10.22 | -10.06 | -9.97 |