DEMOVA (version 1.0)

LOO: Leave One Out

Description

Calculate the robustness of the equation using the leave one out method.

Usage

LOO(mydata, n)

Arguments

mydata

Dataframe containing names and values of response and descriptors

n

Numbers of selected descriptors of the regression (determined using Select_MLR)

Value

return Q2, the coefficient that measure the robstness

References

1. Gramatica, P. Principles of QSAR Models Validation: Internal and External. Qsar & Combinatorial Science 2007, 26, 694-701. 2. Golbraikh, A.; Tropsha, A. Beware of Q(2)! Journal of Molecular Graphics & Modelling 2002, 20, 269-276.

Examples

# First run Select_MLR to define n

# LOO(mydata,dim(MLR)[2])