Dataset of compounds as potential inhibitors for ROS1 kinase

This repository contains structural data from the paper: "The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase" Shunzhou Wan, Agastya Bhati, David Wright, Alexander D. Wade, Gary Tresadern, Herman van Vlijmen, Peter Coveney Description of the attached files: - X-ray structure for ROS1 kinase - structures for a set of compounds in mol2 format - ligand pairs for alchemical free energy calculations (Amber format topology files and PDB files with beta factor = 0 for common atoms, =1 for appearing atoms and =-1 for disappearing atoms).