Table 2.

The training list used for pharmacophore modeling of cembranoids.

Compounds	Principal value	MaxOmitFeat	Best Fit values against the highest ranked pharmacophore modela
1	2	0	4.78
2	0	2	1.74
3	0	2	1.25
4	2	0	3.78
5	2	0	4.44
6	2	0	3.23
7	1	1	2.41
8	2	0	2.47
9	2	0	4.58
10	2	0	4.22
11	2	0	4.91
12	2	0	3.50
13	2	0	3.76
14	2	0	5.01
15	2	0	4.39

^aFit values against the pharmacophore, calculated as in the following: Fit = Σmapped hypothesis features × W [1 - Σ (disp/tol)²], where Σmapped hypothesis features is the number of pharmacophore features that successfully superimpose corresponding chemical moieties within the fitted compound, W is the weight of the corresponding hypothesis feature spheres. This value is fixed to 1.0 in HipHop-generated models. disp is the distance between the center of a particular pharmacophoric sphere and the center of the corresponding superimposed chemical moiety of the fitted compound; tol is the radius of the pharmacophoric feature sphere (known as Tolerance, equals 1.6 Ǻ by default). Σ(disp/tol)² is the summation of (disp/tol)² values for all pharmacophoric features that successfully superimpose corresponding chemical functionalities in the fitted compound.