Welcome to MetalDock Documentation

Welcome to the official documentation for MetalDock.

What is MetalDock?

MetalDock is a Python-based tool designed for the docking of metal-organic compounds to proteins, DNA, or other biomolecules. Our program offers several metals as atom types and streamlines the rest of the docking process, automating key steps to save you time and effort.

Getting Started

If you're new to MetalDock, start with our Installation chapter to set up the program on your system. Once installed, head over to our Run MetalDock for step-by-step instructions on running docking procedures and how to optimize your own parameters with the Monte Carlo optmisation scheme.

Documentation Sections

• Installation: Detailed installation instructions to get you up and running.
• Run MetalDock: tutorial and examples on using MetalDock for molecular docking.
• Input Parameters: Explore the various parameters you can customize for your docking experiments.
• Output: Understand the output generated by MetalDock.

Citation

If you use MetalDock for any project, please cite the following paper:

https://doi.org/10.1021/acs.jcim.3c01582

Problems

Please use our GitHub issues page if you run into any problems.