Chapter15 : Artificial Intelligence in Compound Design

reading notes of《Artificial Intelligence in Drug Design》

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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.

3.1.1.SMILES-Based Approaches