Table 4 Scaffold hopping case study on PIM-1 kinase with three seed compounds
From: Deep scaffold hopping with multimodal transformer neural networks
Metrics | Scaffold Hopping | ||
|---|---|---|---|
Seed 1 | Seed 2 | Seed 3 | |
Unique structures | 387 | 264 | 332 |
Structurally successful hops | 51 | 66 | 40 |
Predicted activity < Lead | 11 | 138 | 167 |
Docking score < Lead | 102 | 184 | 202 |