Quantitative structure–activity relationship models (QSAR models) are regression or classification models used in the chemical and biological sciences and engineering. Like other regression models, QSAR regression models relate a set of "predictor" variables (X) to the potency of the response variable(Y), while classification QSAR models relate the predictor variables to a categorical value of the response variable. Related terms include quantitative structure–property relationships (QSPR) when a physico-chemical property or a reactivity are modeled as response variable. “source wikipedia”


The package it’s gonna contain tools for:


  • data splitting

  • pre-processing

  • model tuning using resampling

  • variable importance estimation

  • Automated results reports


well as other functionality.



The ultimate goal of qsaR is to develop a package that can do QSAR and QSPR for the prediction or classification in easily and automated fashion way in R. qsaR also incorporates information and tools from various sources into a logical workflow, independent which underlying programs are used do generate the descriptors.