Table 1.

QSAR results derived from the data divided by Diverse Subset (σ indicates difference).

		BxPC-3			NCI-H446			SW1990			NCI-H157
		General	Drug-like	σ	General	Drug-like	σ	General	Drug-like	σ	General	Drug-like	σ
PLS	R2	0.552	0.494	−0.058	0.659	0.526	−0.133	0.644	0.585	−0.059	0.527	0.531	0.004
	Q2	0.000	0.035	0.035	0.001	0.026	0.025	0.021	0.158	0.137	0.038	0.106	0.068
	r2	0.102	0.307	0.205	0.218	0.025	−0.193	0.084	0.193	0.109	0.019	0.118	0.099
SVR	R2	0.994	0.686	0.308	0.966	0.763	−0.203	0.993	0.808	−0.185	0.988	0.705	−0.283
	Q2	0.994	0.000	−0.994	0.962	0.002	−0.96	0.992	0.069	−0.923	0.987	0.001	−0.986
	r2	0.000	0.396	0.396	0.088	0.110	0.022	0.025	0.258	0.233	0.023	0.077	0.054
Bayesian inference	At	0.883	0.917	0.034	1.000	0.967	−0.033	0.900	0.933	0.033	0.967	0.933	−0.034
	Av	0.783	0.817	0.034	0.917	0.917	0	0.883	0.783	−0.1	0.867	0.867	0
	Ap	0.606	0.576	−0.03	0.758	0.879	0.121	0.576	0.667	0.091	0.485	0.636	0.151
SVM classification	At	1.000	1.000	0	1.000	1.000	0	1.000	1.000	0	1.000	1.000	0
	Av	0.550	0.500	−0.05	0.867	0.817	−0.05	0.650	0.533	−0.117	0.633	0.617	−0.016
	Ap	0.455	0.636	0.181	0.788	0.879	0.091	0.545	0.758	0.213	0.697	0.636	−0.061