This article forms a book chapter in Artificial Intelligence in Drug Design.
In this review article, we provide the latest insights into de novo design approaches based on artificial intelligence (AI) algorithms with a specific focus on ligand-based methods.
It includes:
- a background to de novo design approaches developed prior to the use of AI
- an overview of AI and commonly employed neural network architectures used in ligand based de novo design
- a list of more than 100 deep generative models reported in the literature from 2017-2020
- current applications of deep generative approaches in the drug discovery context
- an insight into future applications of deep generative models in de novo drug design