Table 6: Cytotoxicity prediction using QNA, MNA and Combinatorial model.

Pubchem id IC50 pIC50 (QNA) pIC50 (MNA) pIC50 (Combinatorial)
477 0.087 0.44 -3.35 -0.15
890 4.39 5.97 -0.71 3.81
107758 0.002 0.46 -3.38 -0.14
125004 20 17.68 18.64 15.38
439456 3.55 4.17 -0.23 2.85
443266 0.43 0.39 -3.03 0.04
10251645 2 0.95 -7.18 -0.01
14375662 0.268 0.95 -7.18 -0.01
16752673 19 17.89 18.12 16.67
44274820 0.009 -2.75 -27.9 -2.08
44332437 0.28 4.17 -0.23 2.85
46905360 0.172 -0.18 -4.32 -0.86

IC50- experimental IC50, p IC50- predicted IC50 N= 12, R2= 0.976, F=27.059, SD= 1.600, Q2= 0.453, V= 3 N is total number of molecules used, R is correlation coefficient, F is value of Fischer’s parameter, SD is standard deviation, the cross-validated R2 and V is no. of variables used in the model building.