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Molecular Docking Basics

Get hands-on with molecular docking simulations using AutoDock and other tools. Learn to predict how small molecules bind to protein targets for drug discovery applications.

Molecular Docking Basics

Syllabus

Foundations3 lessons
  1. What Molecular Docking Is (and Isn't)11 min
  2. Binding Sites, Pockets, and Molecular Interactions11 min
  3. Getting Structures from the Protein Data Bank11 min
Structure preparation3 lessons
  1. Preparing the Receptor11 min
  2. Preparing the Ligand10 min
  3. Defining the Search Box and Grid12 min
Docking with Vina2 lessons
  1. Running AutoDock Vina11 min
  2. Scoring Functions and Binding Affinity11 min
Analysis and next steps4 lessons
  1. Interpreting Poses and Ranking11 min
  2. Visualizing Docking Results in PyMOL11 min
  3. An Introduction to Virtual Screening11 min
  4. Wrap-Up and Where to Go Next11 min