Chapter15 : Artificial Intelligence in Compound Design
reading notes of《Artificial Intelligence in Drug Design》
文章目录
- 1.Introduction
- 2.Materials
- 3.Methods
- 3.1.Generation of Chemical Structures
- 3.1.1.SMILES-Based Approaches
1.Introduction
- De novo design is not restricted by availability of building blocks or a given set of chemical reactions and thus allows a potentially broader sampling of drug-like chemical space. However, synthesis of de novo designed molecules has often proven to be challenging.
2.Materials
3.Methods
3.1.Generation of Chemical Structures
- For generative networks, SMILES strings have emerged as one of the most simple, yet productive approaches of representing and generating molecules.
- Methods using fragment representations are used for a long time, while Graph-based methods have emerged more recently.
- First methods using 3D-based molecular representations are now becoming available as well.