Abstract

GOODE-ROMERO, Guillermo; AGUAYO-ORTIZ, Rodrigo  and  DOMINGUEZ, Laura. Two-dimensional quantitative structure-activity/property relationships using R software. Educ. quím [online]. 2019, vol.30, n.2, pp.27-40.  Epub Nov 15, 2019. ISSN 0187-893X.  https://doi.org/10.22201/fq.18708404e.2019.2.67211.

Quantitative structure-activity/property relationships (QSAR/QSPR) are mathematical models applied to the prediction of biological activities or properties of a series of compounds. These models are generated and validated by statistical analysis from a group of molecules with a known biological activity or property. This paper describes the general methodology to perform a QSAR/QSPR study using the R software, employing experimental information of the transport through the blood-brain barrier as a case of study.

Keywords : QSAR/QSPR; RStudio; Blood-brain barrier.