stcmz/mccs-toolchain

This repository contains all in-house command-line tools served in the MCCS protocol.

MCCS Toolchain

This repository contains all in-house command-line tools served in the MCCS protocol as submodules.

Submodules

GitHub Repo	Purpose	Build Status	Release Status
gpcrn	multi-scheme offline GPCR numbering database query
mccsx	search and analysis of residue energy contribution vectors
pdbget	multi-threaded PDB structure download and protein chain split
pdbm	measurement of molecule models
pdbqtf	fixing problematic chemical elements in PDBQT files
jdock	fast molecular docking, structure scoring and residue energy contribution vectors computation
pdbrn	renumbering protein sequence in PDB/PDBQT molecular models
mccs-docker	scripts to create an MCCS docker image with all first-party and third-party software used in the MCCS protocol

Related Repositories

MCCS Examples

GitHub Repo	Purpose	Paper
mccs-bib-examples	verification of MCCS protocol using determined X-Ray crystallography or cryoEM structures of GPCRdb proteins	DOI PubMed
mccs-jcim-protease	characterizing the binding features of inhibitors and modulators in SARS-CoV-2 main protease	Unpublished
mccs-nprot-examples	virtual screening against the determined SARS-CoV-2 3CLpro structure using approved drugs on DrugBank	DOI PubMed

MCCS Packages

GitHub Repo	Purpose	Registry
mccs-docker	scripts to create an MCCS docker image with all first-party and third-party software used in the MCCS protocol	Docker Hub GitHub Container Registry

Author

Maozi Chen