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.


Reference manual

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1.0 by Vinca Prana, 5 years ago

Browse source code at

Authors: Vinca Prana

Documentation:   PDF Manual  

GPL (>= 2) license

Depends on leaps

Suggests testthat

See at CRAN