Dataset of drug reproposing for SARS-CoV-2 main protease

DOI

This repository contains data and simulation models from the paper:

"Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease"

Shunzhou Wan, Agastya P. Bhati, Alexander D. Wade, Dario Alfè and Peter V. Coveney

Description of the attached files: Molecular models for repurposable drugs to the main protease of SARS-CoV-2, using their individual x-ray structures (set-1-models.tar), or using a common x-ray structure (set-2-models.tar). The tarball files contain the Amber-format topology and pdb files. The parameter file (drug-parameters.tar) contains Amber-format .frcmod files, along with .mol2.

Identifier
DOI https://doi.org/10.23728/b2share.1c42a67a73e9424b8192ba65c81077e1
Source https://b2share.eudat.eu/records/1c42a67a73e9424b8192ba65c81077e1
Metadata Access https://b2share.eudat.eu/api/oai2d?verb=GetRecord&metadataPrefix=eudatcore&identifier=oai:b2share.eudat.eu:b2rec/1c42a67a73e9424b8192ba65c81077e1
Provenance
Creator Wan, Shunzhou
Publisher EUDAT B2SHARE
Publication Year 2021
Rights info:eu-repo/semantics/openAccess
OpenAccess true
Contact shunzhou.wan(at)ucl.ac.uk
Representation
Resource Type Dataset
Format tar
Size 43.9 MB; 3 files
Discipline 3.1.10 → Biology → Computational biology; 3.2.25 → Chemistry → Medicinal chemistry