uberholzer / partitioning_PLSR

Code related to PLSR model for predicting small molecule partitioning in 2023 Kilgore et al.

partitioning_PLSR

About

This repository contains code related to PLSR model for predicting small molecule partitioning in 2023 Kilgore et al., Nature Chemical Biology. Written by Kalon Overholt.

Contents

1. partition_plsr.Rmd - An R notebook for performing PLSR using chemical structures and physicochemical properties to predict small molecule partitioning data.
2. plsr_validate.R - An R script for performing PLSR model validation.