Drug Docking with Schrodinger
Instructor: Xin Yang
Time: Friday, February 11, 2022 1:30PM-4:00PM CT
Location: Blocker 220 and online using Zoom
Prerequisites: HPRC account, basic Linux, and Molecular Biochemistry knowledge
This course introduces the basic concepts behind computer-aided drug design (CADD) with an emphasis on structure-based virtual screening. Docking predicts the preferred orientation of a ligand relative to a receptor and is one of the most frequently used methods for structure-based virtual screening. Docking results can allow users to quickly screen a large ligand database and take a subset of compounds with good docking scores for further evaluation with more computationally expensive, but scientifically rigorous calculations. In this course, you will learn how to generate a protein receptor grid, dock a set of ligands into the receptor, analyze protein-ligand poses, and filter compounds based on docking scores and other properties.
The presentation slides are available as downloadable PDF files.
- Drug Docking with Schrödinger (Spring 2022): PDF
- Pre-class instructions (Spring 2022): PDF
- Drug Docking with Schrödinger (Fall 2021): PDF
- Drug Docking with Schrödinger (Spring 2021): PDF
- Drug Docking with Schrödinger (Fall 2020): PDF
- COVID-19 Drug Docking with AutoDock and Schrödinger (Spring 2020): PDF
This course focuses on the following topics:
- General workflow of computer aided drug design (CADD)
- Basic concepts behind structure-based drug design
- Ligand and protein preparation for ligand-receptor drug docking
- Scoring functions
- Hands-on exercises using Glide and CovDock
This course focuses on the basic concepts behind ligand-receptor drug docking using Schrödinger’s Glide and CovDock packages.