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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 -
  1. Size indicates the number of data points where big property change are desired; Percentage indicates the fraction of the original test set in Table 2 with data points that have big property changes, e.g. 6180/166582\(\approx\)3.7%