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

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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.

Author
Vinca Prana
Date of publication
2016-03-15 19:54:06
Maintainer
Vinca Prana <vinca.prana@free.fr>
License
GPL (>= 2)
Version
1.0

View on CRAN

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

Files in this package

DEMOVA
DEMOVA/tests
DEMOVA/tests/testthat
DEMOVA/tests/testthat/trainingSet.csv
DEMOVA/tests/testthat/testSet.csv
DEMOVA/tests/testthat/testthat.R
DEMOVA/NAMESPACE
DEMOVA/R
DEMOVA/R/DEMOVA.R
DEMOVA/MD5
DEMOVA/DESCRIPTION
DEMOVA/man
DEMOVA/man/LOO.Rd
DEMOVA/man/prediction.Rd
DEMOVA/man/scramb.Rd
DEMOVA/man/select_MLR.Rd
DEMOVA/man/preselection.Rd
DEMOVA/man/fitting.Rd
DEMOVA/man/graphe_3Sets.Rd
DEMOVA/man/select_variables.Rd
DEMOVA/man/DEMOVA-package.Rd
DEMOVA/man/LMO.Rd