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.3aa86b110f06482eb4989e819c0270ad
Source https://b2share.eudat.eu/records/3aa86b110f06482eb4989e819c0270ad
Metadata Access https://b2share.eudat.eu/api/oai2d?verb=GetRecord&metadataPrefix=eudatcore&identifier=oai:b2share.eudat.eu:b2rec/3aa86b110f06482eb4989e819c0270ad
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 1.4 MB; 2 files
Discipline 3.1.10 → Biology → Computational biology; 3.2.25 → Chemistry → Medicinal chemistry