Analysis Tools Repository

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This is intended to be the one-stop-shop for analysis tools and scripts for the lab.

See below for the intended list of things to be added (LastAdded: 01/07/2020 JDB)

  • MMGBSA - execution and analysis
  • Footprinting with amber
  • Multifootprint with dock
  • Making 2D structures (JMOL, MarvinSketch)
  • Sequence alignments
  • Test set statistics
  • MOE inputs, descriptions, files, scripts?

Using this repository

What is this repository?

How to update this repository

How to add new analysis/what should each entry contain

    1) A brief description of what the tool/function/set of scripts does and what it would be used for.
    2) How the scripts or tools are utilized, any caveats with the scripts as they're written
    3) An example figure of what the output should yield.
    4) A link to the necessary scripts or code on the Rizzo Lab Github.


RMSD - Molecular Dynamics


Virtual Screening Protocol