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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

From: A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening

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