Artificial Intelligence

Chapter 3

AI and Drug Discovery

Arash Keshavarzi Arshadi and Milad Salem

University of Central Florida

CONTENTS

3.1     Introduction

3.2     High-Throughput Screening (HTS)

3.3     Virtual Screening (VS)

3.4     Fingerprint-Based Virtual Screening

3.5     Automatic Feature Extraction via Deep Learning

3.6     Deep Learning-Based Virtual Screening

3.7     Successful Examples

3.8     The Impact of AI in Drug Discovery, Future Perspective

References

3.1     Introduction

Drug discovery’s history goes back thousands of years (Ji, Li, and Zhang 2009). Since the early civilizations, people learned to combat diseases with plants, animals or inorganic natural resources. Using Artemisia annua in old Chinese medicine for treating fever, using rose oil ...