Table 4 Performance evaluation of different metrics for the generated pesticide molecules using the four fragment-based deep generative models
From: DigFrag as a digital fragmentation method used for artificial intelligence-based drug design
Fragment | Valid | Unique | Novelty | IntDiv | Filters | Quantitative Estimation of Drug-likeness | Synthetic Accessibility |
|---|---|---|---|---|---|---|---|
BRICS | 0.999 | 0.746 | 1.000 | 0.798 | 0.417 | 0.448 | 3.207 |
RECAP | 0.999 | 0.879 | 1.000 | 0.821 | 0.341 | 0.457 | 3.300 |
MacFrag | 0.999 | 1.000 | 0.999 | 0.813 | 0.336 | 0.418 | 3.237 |
DigFrag | 1.000 | 0.983 | 1.000 | 0.829 | 0.501 | 0.537 | 3.025 |
