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. Author manuscript; available in PMC: 2012 Nov 1.
Published in final edited form as: J Mol Graph Model. 2011 Sep 18;31:76–86. doi: 10.1016/j.jmgm.2011.09.004

Table 11.

Performance of the 10 initially best-ranked and subsequent more accurate pharmacophore models from training set D.

Training Set Metrics Test Set Metrics
# Overlap Accuracy p Hits TPa FP Hit rateb Recovery
%		 Negative
Accuracy
1 1.7396 0.5714 −0.0802 141 42 (7) 99 29.8 (5.0) 37.8 71.4
2 1.7357 0.7143 −0.2581 205 71 (23) 134 34.6 (11.2) 63.9 61.3
3 1.7357 0.7143 −0.2581 205 71 (23) 134 34.6 (11.2) 63.9 61.3
4 1.7319 0.5714 −0.0802 27 12 (11) 15 44.4 (40.7) 10.8 95.7
5 1.7302 0.7143 −0.2581 14 6 (6) 8 42.9 (42.9) 5.4 97.7
6 1.7175 0.7143 −0.2581 67 17 (8) 50 25.4 (11.9) 15.3 85.5
7 1.7171 0.7143 −0.2581 16 4 (4) 12 25.0 (25.0) 3.6 96.5
8 1.717 0.5714 −0.0802 30 5 (4) 25 16.7 (13.3) 4.5 92.8
9 1.7162 0.7143 −0.2581 24 6 (5) 18 25.0 (20.8) 5.4 94.8
10 1.7094 0.5714 −0.0802 248 67 (17) 181 27.0 (6.9) 60.4 47.7
135 1.6193 0.8571 −0.5714 208 75 (27) 133 36.1 (13.0) 67.6 61.6
1350 1.4033 1.0000 −1.1433 101 35 (25) 66 34.7 (24.8) 31.5 80.9
a

The parenthesized numbers denote true positives that dock at the active site.

b

The parenthesized numbers indicate hit rate based on 36 actives that dock at the active site.