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.
Package details |
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Author | Vinca Prana |
Maintainer | Vinca Prana <vinca.prana@free.fr> |
License | GPL (>= 2) |
Version | 1.0 |
Package repository | View on CRAN |
Installation |
Install the latest version of this package by entering the following in R:
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