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.
|Date of publication||2016-03-15 19:54:06|
|Maintainer||Vinca Prana <email@example.com>|
|License||GPL (>= 2)|
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
select_MLR: Development of the model (multi linear regression)
select_variables: Selection of descriptors