Table 6 Average number of distinct clusters found for active molecules among the top N ranked molecules for cox2 and egfr in “1conf” using 10 random queries
Target | cox2 | egfr | ||||||
|---|---|---|---|---|---|---|---|---|
N | ACPC | Pharao | MACCS | Shape-it | ACPC | Pharao | MACCS | Shapeit |
10 | 2.3 | 2.2 | 2.8 | 2.3 | 0.9 | 2.4 | 1.4 | 2.2 |
20 | 2.7 | 3.3 | 3.9 | 3.5 | 1.1 | 3.0 | 2.4 | 3.1 |
30 | 3.1 | 4.4 | 4.5 | 4.6 | 1.3 | 4.4 | 2.9 | 3.6 |
40 | 3.4 | 4.9 | 5.1 | 5.4 | 1.5 | 5.2 | 3.5 | 3.9 |
50 | 3.5 | 5.8 | 5.4 | 6.3 | 2.0 | 5.8 | 4.7 | 4.1 |