angy89/hyQSAR: Hybrid QSAR model

The hyQSAR package can be used to perform hybrid QSAR modelling by integrating structural properties of chemical compounds and their molecular mechanism-of-action (MOA) information. HyQSAR enables easier interpretation of the mechanistic associations between the exposure properties and their biological effects for a given endpoint of interest. It implements a LASSO-based method to optimise the feature selection from multiple data sources as well as the best model parameters by random split validation. In addition, hyQSAR allows automatic model validation according to the OECD requirements. Multiple visualisations are also provided to help the interpretation of the output.

install.packages("remotes")
remotes::install_github("angy89/hyQSAR")