This repo contains the scripts used to reproduce to the study "GPCR_LigandClassify.py; a rigorous machine learning classifier for GPCR targeting compounds". It features data cleaning, featurization, and machine learning model development. The functions used to perform machine learning development can be found in custom_funcs.py. The full study can be found at https://doi.org/10.1038/s41598-021-88939-5.
To run data_cleaning.py you must download the 'gpcr_ligands.tsv', 'interactions_active.tsv', and 'targets.tsv' files from the GLASS database at https://zhanggroup.org/GLASS/.