Table 3 Results of constrained optimization for 800 validation molecules
From: MERMAID: an open source automated hit-to-lead method based on deep reinforcement learning
\(\delta\) | GCPN | Mol-CycleGAN | MERMAID | ||||||
|---|---|---|---|---|---|---|---|---|---|
Improvement | Similarity | Success (%) | Improvement | Similarity | Success (%) | Improvement | Similarity | Success (%) | |
0.2 | 4.12 ± 1.19 | 0.34 ± 0.11 | 100 | 5.79 ± 2.35 | 0.30 ± 0.11 | 93.8 | 9.94 ± 2.74 | 0.23 ± 0.04 | 100.0 |
0.4 | 2.49 ± 1.30 | 0.47 ± 0.08 | 100 | 2.89 ± 2.08 | 0.52 ± 0.10 | 58.8 | 6.04 ± 2.29 | 0.42 ± 0.02 | 100.0 |
0.6 | 0.79 ± 0.63 | 0.68 ± 0.08 | 100 | 1.22 ± 1.48 | 0.69 ± 0.07 | 19.3 | 1.99 ± 1.74 | 0.62 ± 0.02 | 85.3 |