Quality of Fit and Predictive Ability of a continuous QSAR Model

According to A. Tropsha et al. (QSAR Comb. Sci. 22 (2003) 69-77 & Mol. Inf.  2010, 29, 476-488) the following statistical criteria must be satisfied by a predictive model:

1.    R^2 >0.6
2.    Rcvext^2 >0.5  
3.    (R^2 - R0^2)/R^2  < 0.1  
4.    (R^2 - R'0^2)/R^2  < 0.1   
5.    abs(R0^2 - R'0^2) < 0.3
6.    0.85 ≤ k ≤ 1.15
7.    0.85 ≤ k' ≤ 1.15

where:
R^2 Correlation coefficient between the predicted and observed activities
Rcvext^2 External cross validation
R0^2 Coefficient of determination: predicted versus observed activities
R'0^2 Coefficient of determination: observed versus predicted activities
k = slope: predicted versus observed activities regression lines through the origin
k’= slope: observed versus predicted activities regression lines through the origin 

If this node is useful to you, please cite the following papers:

G. Melagraki, Α. Afantitis, H. Sarimveis, P.A. Koutentis, O. Igglessi – Markopoulou and G. Kollias "Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors" Molecular Diversity 13 (3), pp. 301-311.

Α. Afantitis, G. Melagraki, H. Sarimveis, P.A. Koutentis, O. Igglessi – Markopoulou and G. Kollias "A combined LS-SVM and MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogues" Molecular Diversity (2010) 14:225–235

KNIME Node Options:

Input Ports
0    Values for the dependent variable, predicted by the model (ypred)
1    Values for the dependent variable for the test set (yexp)
2    Values for the dependent variable for the training set (ytr)

Output Ports
0  Quality of Fit and Predictive Ability Statistics of a continuous QSAR Model

Views
Enalos Model Acceptability Criteria node provides a summary View with information about the predictive ability of model.

Download: Enalos Model Acceptability Criteria Node from:  KNIME Update Community Contributions Nightly

Instructions:  Open Knime, Go to Help, Install New Sofware, Point to (work with) Nighty (Community Contributions), Select Enalos Nodes for KNIME (view figure)