/DTC-compchem-practical

Compchem practical for the University of Oxford Doctoral Training Centre

Primary LanguageJupyter NotebookMIT LicenseMIT

DTC SABS CompChem practical

Compchem practical for SABS program of the University of Oxford Doctoral Training Centre held on Tuesday 28 November 2023.

Here [docking](https://en.wikipedia.org/wiki/Docking_(molecular) via molecular mechanics for fragment based drug discovery will be covered.

On Thursday 30 November 2023, there will be the practical on machine learning.

Notebook overview

Confused about the difference between a Jupyter notebook and a Colab notebook? See note.

These notebooks run in Colab. They are intended to be run in order:

  • Reading while installing: theory — Overview of molecular mechanics
  • Basics: colab demo
  • Molecular mechanics: colab demo
  • Docking: colab demo

Please do not press Run all. It utterly defeats the point of the practical.

If you have time, you can also try:

  • Fragalysis colab demo
  • 2022: redocking with Fragmenstein colab demo
  • 2022: merging with Fragmenstein colab demo