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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 build workflow release workflow
mccsx search and analysis of residue energy contribution vectors build workflow release workflow
pdbget multi-threaded PDB structure download and protein chain split build workflow release workflow
pdbm measurement of molecule models build workflow release workflow
pdbqtf fixing problematic chemical elements in PDBQT files build workflow release workflow
jdock fast molecular docking, structure scoring and residue energy contribution vectors computation build workflow release workflow
pdbrn renumbering protein sequence in PDB/PDBQT molecular models build workflow release workflow
mccs-docker scripts to create an MCCS docker image with all first-party and third-party software used in the MCCS protocol build workflow release workflow

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mccs-jcim-protease characterizing the binding features of inhibitors and modulators in SARS-CoV-2 main protease Unpublished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