DEvelopment (of Multi-Linear QSPR/QSAR) MOdels VAlidated using Test Set
DEvelopment of (multi-linear QSPR/QSAR) MOdels VAlidated using test se...
Performance of selected model
Predictions for the external validation set and graph
Leave Many Out
Leave One Out
Predictions for the test set and graph
Suppression of missing or constant descriptors
scrambling
Development of the model (multi linear regression)
Selection of descriptors
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.