Skip to main content
. 2011 Nov 23;25(12):1095–1106. doi: 10.1007/s10822-011-9478-1

Table 2.

Squared correlation coefficients (raw and bootstrap validated) of the best models with 1–10 descriptors constructed with beam search using multiple linear regression and squared correlation as performance criterion

natts Descriptor names r2 r2bootstrapping, 100
10 si_TotalFormalCharge, prot_n_pol, neutral_n_pol, a_don, PEOE_VSA_POL, PDist, I3, chi1, logPow-logWeight, n_PI 0.585 0.508
9 si_TotalFormalCharge, prot_n_pol, neutral_n_pol, PEOE_VSA_PNEG, PDist, I3, apol, logPow-logWeight, n_PI 0.577 0.534
8 si_TotalFormalCharge, prot_n_pol, neutral_n_pol, a_don, PDist, chi1, logPow-logWeight, n_PI 0.568 0.553
7 prot_n_pol, neutral_n_pol, a_don, PDist, chi1, logPow-logWeight, n_PI 0.558 0.537
6 prot_n_pol, neutral_n_pol, a_acc, PDist, prot_logPow-logWeight, neutral_n_PI 0.544 0.520
5 prot_n_pol, neutral_n_pol, a_acc, logPow-logWeight, n_PI 0.533 0.521
4 TPSA, I3, logPow-logWeight, n_PI 0.515 0.499
3 prot_n_pol, neutral_n_pol, logPow-logWeight 0.491 0.449
2 TPSA, logPow-logWeight 0.431 0.459
1 TPSA 0.354 0.221