Learning Objectives:
At the end of this lecture, students should be able to
1. Explain basis of computational approaches for drug discovery
2. Discuss advantages and disadvantages of recent techniques used for drug design
3. Perform how to use tool and online resources to obtain information about small molecule drug target

Content Outlines:
Overview of drug discovery, drug design techniques, structure-based drug design, ligand-based
drug design, recent computer application for drug discovery

Hung, C. L. and C. C. Chen (2014). “Computational approaches for drug discovery.” Drug Dev
Res 75(6): 412  ̶ 418.

Learning organization:
Lecture (2 hours)

Learning materials provided:
1. Interactive PowerPoint slides
2. Hand out
3. Online Video demo and

Class Materials


1. Go to MANORAA.org, click on Sample page under the logo, explain how the amount of hydrogen bonds + ionic interaction and structural conservation might be useful for drug design.

2. Pick one drug and make an all English infographic chart of the drug’s target protein, pathways, human organ, expression levels and, if available,SNPs. Put them together in one poster called YourName_YourDrug.pptx

(You can download example template here! )

3. Learn the basic of ligand design from Drug Design Workshop and explain concepts of COX inhibitor.