Virtual Computational Chemistry Laboratory

Input data Output results Example List of key words


    FPE - Cross-validation "internal" criterion. FPE=SUM(Ycalc-Yexp)2(N+n)/(n-N). Ycalc and Yexp are the calculated and target values, n is the number of observations in the data set, and N is the number of terms in the model. The model is optimised to calculate a minimum value of this criterion for the training set.
    RR - External VALIDATION set will be used. RR=SUM(Ycalc-Yexp)2/n, where n is the number of observations in the external set.
See FAQ if you have questions. How to cite this applet? Are you looking for a new job in chemoinformatics?

Copyright 2001 -- 2016 All rights reserved.