DEMOVA: DEvelopment (of Multi-Linear QSPR/QSAR) MOdels VAlidated using Test Set
Version 1.0

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.

AuthorVinca Prana
Date of publication2016-03-15 19:54:06
MaintainerVinca Prana <vinca.prana@free.fr>
LicenseGPL (>= 2)
Version1.0
Package repositoryView on CRAN
InstallationInstall the latest version of this package by entering the following in R:
install.packages("DEMOVA")

Getting started

Package overview

Popular man pages

DEMOVA-package: DEvelopment of (multi-linear QSPR/QSAR) MOdels VAlidated...
fitting: Performance of selected model
graphe_3Sets: Predictions for the external validation set and graph
LMO: Leave Many Out
LOO: Leave One Out
preselection: Suppression of missing or constant descriptors
scramb: scrambling
See all...

All man pages Function index File listing

Man pages

DEMOVA-package: DEvelopment of (multi-linear QSPR/QSAR) MOdels VAlidated...
fitting: Performance of selected model
graphe_3Sets: Predictions for the external validation set and graph
LMO: Leave Many Out
LOO: Leave One Out
prediction: Predictions for the test set and graph
preselection: Suppression of missing or constant descriptors
scramb: scrambling
select_MLR: Development of the model (multi linear regression)
select_variables: Selection of descriptors

Functions

DEMOVA Man page
DEMOVA-package Man page
LMO Man page Source code
LOO Man page Source code
fitting Man page Source code
graphe_3Sets Man page Source code
prediction Man page Source code
preselection Man page Source code
scramb Man page Source code
select_MLR Man page Source code
select_variables Man page Source code

Files

tests
tests/testthat
tests/testthat/trainingSet.csv
tests/testthat/testSet.csv
tests/testthat/testthat.R
NAMESPACE
R
R/DEMOVA.R
MD5
DESCRIPTION
man
man/LOO.Rd
man/prediction.Rd
man/scramb.Rd
man/select_MLR.Rd
man/preselection.Rd
man/fitting.Rd
man/graphe_3Sets.Rd
man/select_variables.Rd
man/DEMOVA-package.Rd
man/LMO.Rd
DEMOVA documentation built on May 19, 2017, 1:13 p.m.

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