Skip to main content
. Author manuscript; available in PMC: 2007 Oct 5.
Published in final edited form as: Bioorg Med Chem. 2007 Feb 11;15(8):2975–2992. doi: 10.1016/j.bmc.2007.02.013

Table 3.

Results for variable selection and model building a

NN topology Training cycles r2 (rmsd) q2(loormsd) Test r2(rmsd)
NN8-4-1 300000 0.92(0.232) 0.79(0.372) 0.82(0.464)
NN9-4-1 170000 0.90(0.253) 0.80(0.359) 0.88(0.365)
NN10-3-1 200000 0.90(0.229) 0.82(0.344) 0.88(0.372)
NN11-3-1 200000 0.91(0.225) 0.82(0.316) 0.93(0.282)
NN12-3-1 180000 0.92(0.232) 0.79(0.368) 0.92(0.309)
a

r2: Pearson correlation coefficient, q2: LOO cross-validated correlation coefficient, rmsd: root-mean-square deviation, loormsd: LOO root-mean-square deviation, Training cycles: the number of cycles that training was performed.