No 
SAR model 

Characteristic 
Notation and Value 
1 
Monovaried model: Ŷ_{monov} = 3.26·10^{2 }+ 8.72·10^{5}·IsPmSQt 

Correlation coefficient 
r = 0.934 

Squared correlation coefficient 
r^{2} = 0.873 

Adjusted squared correlation coefficient 
r^{2}_{adj} = 0.864 

Standard error of estimated 
s_{est} = 0.659 

Fisher parameter 
F_{est} = 96 

Probability of wrong model 
p_{est}(%) = 1.2·10^{5} 

t parameter for intercept; pvalues 95% probability CI_{int} [lower 95%; upper 95%] 
t_{int} = 0.140; p_{tint} = 0.89 _{95%}CI = [0.467; 0.533] 

t parameter for IsPmSQt descriptor; p for t_{IsPmSQt} 95% probability CI_{IsPmSQt} [lower 95%; upper 95%] 
t_{IsPmSQt} = 9.802; p_{IsPmSQt} = 1.2·10^{7} _{95%}CI_{IsPmSQt} = [6.81·10^{5}; 10.63·10^{5}] 

Crossvalidation leaveoneout (loo) score 
r^{2}_{cvloo} = 0.840 

Fisher parameter for loo analysis 
F_{pred} = 73 

Probability of wrong model for loo analysis 
p_{pred}(%) = 6.2·10^{7} 

Standard error for leaveoneout analysis 
s_{loo} = 0.741 

The difference between r^{2} and r^{2}_{cv(loo)} 
r^{2}  r^{2}_{cv(loo)} = 0.033 


2 
Bivaried model: Ŷ_{biv} = 4.81·10^{3}+1.95·10^{5}·IsMMEQt+2.27·10^{7}·IIMMTQt 

Correlation coefficient 
r = 0.985 

Squared correlation coefficient 
r^{2} = 0.971 

Adjusted squared correlation coefficient 
r^{2}_{adj} = 0.967 

Standard error of estimated 
s_{est} = 0.324 

Fisher parameter 
F_{est} = 220 

Probability of wrong model 
p_{est}(%) = 9.4·10^{9} 

t parameter for intercept; p_{tint} 95% probability CI_{int} [lower 95%; upper 95%] 
t_{int} = 0.039; p_{tint} = 0.969 _{95%}CI_{int} = [0.261; 0.271] 

t parameter for IsMMEQt descriptor; p_{IsMMEQt} 95% probability CI_{IsMMEQt} [lower 95%; upper 95%] 
t_{IsMMEQt} = 7.702; p_{IsMMEQt} = 3.4·10^{6} _{95%}CI_{IsMMEQt} = [1.4·10^{5}; 2.5·10^{5}] 

t parameter for IIMMTQt descriptor; p_{IIMMTQt} 95% probability CI_{IIMMTQt }[lower 95%; upper 95%] 
t_{IIMMTQt} = 17.74; p_{IIMMTQt} = 1.7·10^{10} _{95%}CI_{IIMMTQt} = [2·10^{7;} 2.5·10^{7}] 

Crossvalidation leaveoneout (loo) score 
r^{2}_{cvloo} = 0.961 

Fisher parameter for loo analysis 
F_{pred} = 163 

Probability of wrong model for loo analysis 
p_{pred}(%) = 6.19·10^{8} 

Standard error for leaveoneout analysis 
s_{loo} = 0.375 

The difference between r^{2} and r^{2}_{cv(loo)} 
r^{2}  r^{2}_{cv(loo)} = 0.00958 

The squared correlation coefficient between descriptor and measured antimalarial activity, and between descriptors 
r^{2}(IsMMEQt, Y_{aa}) = 0.277 r^{2}(IIMMTQt, Y_{aa}) = 0.840 r^{2}(IsMMEQt, IIMMTQt) = 0.035 

3 
Trivaried model: Ŷ_{triv} = 17.6 + 6.83·10^{8}·IsMMTQt + 3.58·10^{1}·LsMrKQg 8.47·10^{1}·lsDMTQt 

Correlation coefficient 
r = 0.998 

Squared correlation coefficient 
r^{2} = 0.997 

Adjusted squared correlation coefficient 
r^{2}_{adj} = 0.996 

Standard error of estimated 
s_{est} = 0.1059 

Fisher parameter 
F_{est} = 1415 

Probability of wrong model 
p_{est}(%) = 1.4·10^{13} 

t parameter for intercept; p_{tint} 95% probability CI_{int} [lower 95%; upper 95%] 
t_{int} = 14.86; p_{tint} = 4.32·10^{9} _{95%}CI_{int} = [20.23; 15.05] 

t parameter for IsMMTQt descriptor; p_{IsMMTQt} 95% probability CI_{IsMMTQt} [lower 95%; upper 95%] 
t_{IsMMTQt} = 47.03; p_{IsMMTQt} = 5.58·10^{15} _{95%}CI_{IsMMTQt} = [6.5·10^{8}; 7.1·10^{8}] 

t parameter for LsMrKQg descriptor; p_{LsMrKQg } 95% probability CI_{LsMrKQg }[lower 95%; upper 95%] 
t_{LsMrKQg } = 10.50; p_{LsMrKQg } = 2.09·10^{7} _{95%}CI_{LsMrKQg }= [0.28; 0.43] 

t parameter for lsDMTQt descriptor; p_{lsDMTQt} 95% probability CI_{lsDMTQt} [lower 95%; upper 95%] 
t_{lsDMTQt} = 17.07; p_{lsDMTQt} = 8.8·10^{10} _{95%}CI_{lsDMTQt} = [0.95; 0.74] 

Crossvalidation leaveoneout (loo) score 
r^{2}_{cvloo} = 0.9959 

Fisher parameter for loo analysis 
F_{pred} = 970 

Probability of wrong model for loo analysis 
p_{pred}(%) = 1.4·10^{12} 

Standard error for leaveoneout analysis 
s_{loo} = 0.1279 

The difference between r^{2} and r^{2}_{cv(loo)} 
r^{2}  r^{2}_{cv(loo)} = 0.0013 

The squared correlation coefficient between descriptor and measured antimalarial activity, and between descriptors 
r^{2}(IsMMTQt, Y_{maa}) = 0.8448 r^{2}(LsMrKQg, Y_{maa}) = 0.1556 r^{2}(lsDMTQt, Y_{maa}) = 0.2493 r^{2}(IsMMTQt, LsMrKQg) = 0.0135 r^{2}(IsMMTQt, lsDMTQt) = 0.6140 r^{2}(LsMrKQg, lsDMTQt) = 0.0242 