This article forms a book chapter in Artificial Intelligence in Drug Design.
In this review article, we discuss the use of artificial intelligence, machine learning, and deep learning in computational drug discovery.
The chapter includes:
- an overview of the current state-of-the-art artificial intelligence methods which are applied in drug discovery
- a focus on structure-based and ligand-based virtual screening, library design and high throughput analysis
- further discussion on drug repurposing, de novo design, chemical reactions and synthetic accessibility, ADMET and quantum mechanics
- real life drug design case studies