Dataset of compounds as potential inhibitors for ROS1 kinase

DOI

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).

Identifier
DOI https://doi.org/10.23728/b2share.89da477f828048dd833272b51360d13a
Source https://b2share.eudat.eu/records/89da477f828048dd833272b51360d13a
Metadata Access https://b2share.eudat.eu/api/oai2d?verb=GetRecord&metadataPrefix=eudatcore&identifier=oai:b2share.eudat.eu:b2rec/89da477f828048dd833272b51360d13a
Provenance
Publisher EUDAT B2SHARE
Publication Year 2022
Rights info:eu-repo/semantics/openAccess
OpenAccess true
Contact shunzhou.wan(at)ucl.ac.uk
Representation
Resource Type Dataset
Format pdb; tar
Size 2.3 MB; 3 files
Discipline 3.1.10 → Biology → Computational biology; 3.2.25 → Chemistry → Medicinal chemistry