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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.
| Version: | 1.0 |
| Depends: | leaps |
| Suggests: | testthat |
| Published: | 2016-03-15 |
| DOI: | 10.32614/CRAN.package.DEMOVA |
| Author: | Vinca Prana |
| Maintainer: | Vinca Prana <vinca.prana at free.fr> |
| License: | GPL-2 | GPL-3 [expanded from: GPL (≥ 2)] |
| NeedsCompilation: | no |
| CRAN checks: | DEMOVA results |
| Reference manual: | DEMOVA.pdf |
| Package source: | DEMOVA_1.0.tar.gz |
| Windows binaries: | r-devel: DEMOVA_1.0.zip, r-release: DEMOVA_1.0.zip, r-oldrel: DEMOVA_1.0.zip |
| macOS binaries: | r-release (arm64): DEMOVA_1.0.tgz, r-oldrel (arm64): DEMOVA_1.0.tgz, r-release (x86_64): DEMOVA_1.0.tgz, r-oldrel (x86_64): DEMOVA_1.0.tgz |
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These binaries (installable software) and packages are in development.
They may not be fully stable and should be used with caution. We make no claims about them.