This repository contains the following files:
*) Alignment file used for the comparative modeling of OATP1B1 (‘OATP1B1.ali’).
*) Alignment file used for the comparative modeling of OATP1B3 (‘OATP1B3.ali’)
*) Alignment file used for the comparative modeling of OATP2B1 (‘OATP2B1.ali’)
*) Pdbqt file with the structural model for OATP1B1 ('OATP1B1.pdbqt')
*) Pdbqt file with the structural model for OATP1B3 ('OATP1B3.pdbqt')
*) Pdbqt file with the structural model for OATP2B1 ('OATP2B1.pdbqt')
*) CSV file listing steroid analogs gathered from the open data sources. ('Supplementary_fileS4.csv') For each measurement, the respective target (OATP1B1, OATP1B3, OATP2B1), InChIKey, bioactivity value per compound in µM, canonical smiles, and compound name are given.
*) Python script for retrieving the maximum common substructure from 3D ligand structures ('substructure_extraction.py')