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.