Table 1 The results of the optimization tasks
From: MERMAID: an open source automated hit-to-lead method based on deep reinforcement learning
Method | Penalized LogP | QED | ||||||
|---|---|---|---|---|---|---|---|---|
1st | 2nd | 3rd | Validity | 1st | 2nd | 3rd | Validity | |
ZINC | −9.41 | − | − | − | 0.285 | − | − | − |
Single | −2.20 | −2.39 | −2.53 | 29.8% | 0.681 | 0.671 | 0.666 | 62.6% |
Multi | 11.33 | 11.20 | 11.10 | 31.8% | 0.920 | 0.915 | 0.912 | 77.0 % |