Table 1 Sizes of our curated data sets and their respective numbers of matched molecular pairs (MMPs), activity cliffs (ACs), half-activity-cliffs (half-ACs) and non-activity-cliffs (non-ACs)
Data Set | Dopamine Receptor D2 | Factor Xa | SARS-CoV-2 Main Protease |
|---|---|---|---|
Compounds | 6333 | 3605 | 1924 |
MMPs | 35484 | 21292 | 12594 |
ACs | 461 | 1896 | 521 |
Half-ACs | 3804 | 4693 | 1762 |
Non-ACs | 31219 | 14703 | 10311 |
ACs : Non-ACs | \(\approx 1 : 68\) | \(\approx 1 : 8\) | \(\approx 1: 20\) |