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. 2021 Apr 15;11(4):579. doi: 10.3390/biom11040579

Table 2.

Hologram quantitative structure–activity relationship (HQSAR) models obtained by using fragment sizes varying from 4 to 7 atoms.

Model Fragment Distinction q 2 r 2 SEE HL N
1 A/B/C 0.70 0.92 0.28 199 3
2 A/B/C/Ch 0.70 0.92 0.28 199 3
3 A/B/C/H 0.72 0.90 0.33 83 4
4 A/B/C/H/Ch 0.72 0.90 0.33 83 4

A = atoms; B = bonds; C = connectivity; H = hydrogen atoms; Ch = chirality; q2 = leave-one-out (LOO) cross-validated correlation coefficient; r2 = non-cross-validated correlation coefficient; SEE = standard error of estimate; HL = hologram length; N = optimum number of components.