Lecture 12A
Docking

Foundations

Date: Apr 1, 2025

DRAFT

This page is a work in progress and is subject to change at any moment.

This lecture delves into molecular docking and virtual screening, essential techniques in computational drug discovery. The session will cover different docking algorithms, scoring functions, and strategies for improving virtual screening efficiency and accuracy.

Learning objectives

After today, you should have a better understanding of:

1. Practical limitations of alchemical simulations.
2. Value of data-driven approaches for docking.
3. Identifying relevant protein conformations.
4. Detecting binding pockets.
5. Ligand pose optimization.
6. Scoring functions as data-driven predictors.
7. Interpretation of docking results.