This repository contains all in-house command-line tools served in the MCCS protocol as submodules.
| GitHub Repo | Purpose | Build Status | Release Status |
|---|---|---|---|
| gpcrn | multi-scheme offline GPCR numbering database query |  |
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| mccsx | search and analysis of residue energy contribution vectors |  |
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| pdbget | multi-threaded PDB structure download and protein chain split |  |
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| pdbm | measurement of molecule models |  |
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| pdbqtf | fixing problematic chemical elements in PDBQT files |  |
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| jdock | fast molecular docking, structure scoring and residue energy contribution vectors computation |  |
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| pdbrn | renumbering protein sequence in PDB/PDBQT molecular models |  |
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| mccs-docker | scripts to create an MCCS docker image with all first-party and third-party software used in the MCCS protocol |  |
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| 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| mccs-jcim-protease | characterizing the binding features of inhibitors and modulators in SARS-CoV-2 main protease | Unpublished |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 |
| 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 |