No |
SAR model |
|
Characteristic |
Notation and Value |
1 |
Mono-varied model: Ŷmono-v = 3.26·10-2 + 8.72·105·IsPmSQt |
|
Correlation coefficient |
r = 0.934 |
|
Squared correlation coefficient |
r2 = 0.873 |
|
Adjusted squared correlation coefficient |
r2adj = 0.864 |
|
Standard error of estimated |
sest = 0.659 |
|
Fisher parameter |
Fest = 96 |
|
Probability of wrong model |
pest(%) = 1.2·10-5 |
|
t parameter for intercept; p-values 95% probability CIint [lower 95%; upper 95%] |
tint = 0.140; ptint = 0.89 95%CI = [-0.467; 0.533] |
|
t parameter for IsPmSQt descriptor; p for tIsPmSQt 95% probability CIIsPmSQt [lower 95%; upper 95%] |
tIsPmSQt = 9.802; pIsPmSQt = 1.2·10-7 95%CIIsPmSQt = [6.81·105; 10.63·105] |
|
Cross-validation leave-one-out (loo) score |
r2cv-loo = 0.840 |
|
Fisher parameter for loo analysis |
Fpred = 73 |
|
Probability of wrong model for loo analysis |
ppred(%) = 6.2·10-7 |
|
Standard error for leave-one-out analysis |
sloo = 0.741 |
|
The difference between r2 and r2cv(loo) |
r2 - r2cv(loo) = 0.033 |
|
|
2 |
Bi-varied model: Ŷbi-v = 4.81·10-3+1.95·105·IsMMEQt+2.27·107·IIMMTQt |
|
Correlation coefficient |
r = 0.985 |
|
Squared correlation coefficient |
r2 = 0.971 |
|
Adjusted squared correlation coefficient |
r2adj = 0.967 |
|
Standard error of estimated |
sest = 0.324 |
|
Fisher parameter |
Fest = 220 |
|
Probability of wrong model |
pest(%) = 9.4·10-9 |
|
t parameter for intercept; ptint 95% probability CIint [lower 95%; upper 95%] |
tint = 0.039; ptint = 0.969 95%CIint = [-0.261; 0.271] |
|
t parameter for IsMMEQt descriptor; pIsMMEQt 95% probability CIIsMMEQt [lower 95%; upper 95%] |
tIsMMEQt = 7.702; pIsMMEQt = 3.4·10-6 95%CIIsMMEQt = [1.4·105; 2.5·105] |
|
t parameter for IIMMTQt descriptor; pIIMMTQt 95% probability CIIIMMTQt [lower 95%; upper 95%] |
tIIMMTQt = 17.74; pIIMMTQt = 1.7·10-10 95%CIIIMMTQt = [2·107; 2.5·107] |
|
Cross-validation leave-one-out (loo) score |
r2cv-loo = 0.961 |
|
Fisher parameter for loo analysis |
Fpred = 163 |
|
Probability of wrong model for loo analysis |
ppred(%) = 6.19·10-8 |
|
Standard error for leave-one-out analysis |
sloo = 0.375 |
|
The difference between r2 and r2cv(loo) |
r2 - r2cv(loo) = 0.00958 |
|
The squared correlation coefficient between descriptor and measured antimalarial activity, and between descriptors |
r2(IsMMEQt, Yaa) = 0.277 r2(IIMMTQt, Yaa) = 0.840 r2(IsMMEQt, IIMMTQt) = 0.035 |
|
3 |
Tri-varied model: Ŷtri-v = -17.6 + 6.83·108·IsMMTQt + 3.58·10-1·LsMrKQg -8.47·10-1·lsDMTQt |
|
Correlation coefficient |
r = 0.998 |
|
Squared correlation coefficient |
r2 = 0.997 |
|
Adjusted squared correlation coefficient |
r2adj = 0.996 |
|
Standard error of estimated |
sest = 0.1059 |
|
Fisher parameter |
Fest = 1415 |
|
Probability of wrong model |
pest(%) = 1.4·10-13 |
|
t parameter for intercept; ptint 95% probability CIint [lower 95%; upper 95%] |
tint = -14.86; ptint = 4.32·10-9 95%CIint = [-20.23; -15.05] |
|
t parameter for IsMMTQt descriptor; pIsMMTQt 95% probability CIIsMMTQt [lower 95%; upper 95%] |
tIsMMTQt = 47.03; pIsMMTQt = 5.58·10-15 95%CIIsMMTQt = [6.5·108; 7.1·108] |
|
t parameter for LsMrKQg descriptor; pLsMrKQg 95% probability CILsMrKQg [lower 95%; upper 95%] |
tLsMrKQg = 10.50; pLsMrKQg = 2.09·10-7 95%CILsMrKQg = [0.28; 0.43] |
|
t parameter for lsDMTQt descriptor; plsDMTQt 95% probability CIlsDMTQt [lower 95%; upper 95%] |
tlsDMTQt = -17.07; plsDMTQt = 8.8·10-10 95%CIlsDMTQt = [-0.95; -0.74] |
|
Cross-validation leave-one-out (loo) score |
r2cv-loo = 0.9959 |
|
Fisher parameter for loo analysis |
Fpred = 970 |
|
Probability of wrong model for loo analysis |
ppred(%) = 1.4·10-12 |
|
Standard error for leave-one-out analysis |
sloo = 0.1279 |
|
The difference between r2 and r2cv(loo) |
r2 - r2cv(loo) = 0.0013 |
|
The squared correlation coefficient between descriptor and measured antimalarial activity, and between descriptors |
r2(IsMMTQt, Ymaa) = 0.8448 r2(LsMrKQg, Ymaa) = 0.1556 r2(lsDMTQt, Ymaa) = 0.2493 r2(IsMMTQt, LsMrKQg) = 0.0135 r2(IsMMTQt, lsDMTQt) = 0.6140 r2(LsMrKQg, lsDMTQt) = 0.0242 |