DruGUI-2.0 — Druggability Analysis

This tutorial provides a notebook-based walk-through of the DruGUI-2.0 workflow for preparing, configuring, and analyzing probe-based molecular dynamics simulations for protein druggability assessment. The files for the tutorial can be obtained from here.

• Introduction
  • Required Programs
  • Getting Started
  • How to Cite
• Preparation and Analysis
  • Preparing a Druggability Simulation
  • Running a Druggability Simulation
  • Analyzing a Druggability Simulation
  • Using DruGUI 2.0 without the GUI window
  • Probe Set

Acknowledgments

Continued development of Protein Dynamics Software ProDy and associated programs is partially supported by the NIH-funded R01 GM139297 entitled “Toward a deeper understanding of allostery and allotargeting by computational approaches”.