Enalos+ KNIME nodes :: Quality of Fit and Predictive Ability of a continuous QSAR Model

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.    R² >0.6
2.    R_cvext² >0.5
3.    (R² - R₀²)/R² < 0.1
4.    (R² - R'₀²)/R² < 0.1
5.    abs(R₀² - R'₀²) < 0.3
6.    0.85 ≤ k ≤ 1.15
7.    0.85 ≤ k' ≤ 1.15

where:
R²: Correlation coefficient between the predicted and observed activities
R_cvext²: External cross validation
R₀²: Coefficient of determination: predicted versus observed activities
R'₀²: 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:

Melagraki*, G., Afantitis*, A. “Enalos KNIME nodes: Exploring corrosion inhibition of steel in acidic medium” (2013) Chemometrics and Intelligent Laboratory Systems, 123, pp. 9-14. (link)

Georgia Melagraki*, Antreas Afantitis*, Enalos InSilicoNano Platform: An online decision support tool for the design and virtual screening of nanoparticles RSC Advances 2014, 4, 50713-50725 2014 (link)

Melagraki Georgia*; Afantitis Antreas* A Risk Assessment Tool for the Virtual Screening of Metal Oxide Nanoparticles through Enalos InSilicoNano Platform Current Topics in Medicinal Chemistry, Volume 15, Number 18, September 2015, pp. 1827-1836(10) 2015

E. Vrontaki, G. Melagraki*, T. Mavromoustakos, A. Afantitis*. Searching for Anthranilic Αcid-Βased Thumb Pocket 2 HCV NS5B Polymerase Inhibitors through a Combination of Molecular Docking, 3D-QSAR and Virtual Screening Journal of Enzyme Inhibition and Medicinal Chemistry DOI:10.3109/14756366.2014.1003925 (link)

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 Software, From "Available Software Sites" Select Stable Community Contributions, Select Cheminformatics (see figure) and then Select Enalos Nodes for KNIME (Enalos_nodes_for_KNIME.png)