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Calculate the robustness of the equation using the leave one out method.
● Data Source:
CranContrib
● Keywords:
● Alias: LOO
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Calulate the predicted values for the test set and trace the graph experimental values vs predicted values for both training and test sets. This function also give the R2 test coefficent.
● Data Source:
CranContrib
● Keywords:
● Alias: prediction
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Perform the y-scrambling method that consit to permute y values and try to develop new models. They have to be unperformants in order to validate the original one. The graph R2 vs r(y,yrandom) is created.
● Data Source:
CranContrib
● Keywords:
● Alias: scramb
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From a list of descriptors and responses values, this function choose the best compromise between correlation and robustness to select the best model.
● Data Source:
CranContrib
● Keywords:
● Alias: select_MLR
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Remove descriptors with missing values and a variance lower than 0.001.
● Data Source:
CranContrib
● Keywords:
● Alias: preselection
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Perform a multi linear regression between property and previously selected descriptors (using select_MLR function).
Calculate R2 coefficient and the predicted values from the MLR. Trace the graph experimental values vs predicted values.
● Data Source:
CranContrib
● Keywords:
● Alias: fitting
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Calulate the predicted values for the external validation set and trace the graph experimental values vs predicted values for training, test and external validation sets.
● Data Source:
CranContrib
● Keywords:
● Alias: graphe_3Sets
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This function allow the user to select wanted descriptors between both that are intercorrelated with a correlation coefficent higher that ThresholdInterCor. The selection can also be automatic based on the correlation with the property of each variables.
● Data Source:
CranContrib
● Keywords:
● Alias: select_variables
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Tool for the development of multi-linear QSPR/QSAR models (Quantitative structure-property/activity relationship). Theses models are used in chemistry, biology and pharmacy to find a relationship between the structure of a molecule and its property (such as activity, toxicology but also physical properties). The various functions of this package allows: selection of descriptors based of variances, intercorrelation and user expertise; selection of the best multi-linear regression in terms of correlation and robustness; methods of internal validation (Leave-One-Out, Leave-Many-Out, Y-scrambling) and external using test sets.
● Data Source:
CranContrib
● Keywords: chemoinformatics, package
● Alias: DEMOVA, DEMOVA-package
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Calculate the robustness of the equation using the leave many out method.
● Data Source:
CranContrib
● Keywords:
● Alias: LMO
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providing 
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