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

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

View on CRAN

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

Questions? Problems? Suggestions? or email at ian@mutexlabs.com.

All documentation is copyright its authors; we didn't write any of that.