Table 6 Test sets where big property changes (logD change is above 1; solubility and clearance change is either low\(\rightarrow\)high or high\(\rightarrow\)low) are desired
From: Transformer-based molecular optimization beyond matched molecular pairs
Test set | Size | Percentage (%) |
|---|---|---|
MMP | 6,180 | 3.7 |
Similarity (\(\ge\)0.5) | 18,546 | 3.9 |
Similarity ([0.5, 0.7)) | 15,130 | 4.6 |
Similarity (\(\ge\)0.7) | 3,416 | 2.3 |
Scaffold | 6,252 | 3.1 |
Scaffold generic | 10,514 | 3.6 |
Merged | 21,652 | - |