Molecular Generation for CNS Drug Discovery and Design.

Abstract

Computational drug design is a rapidly evolving field, especially the latest breakthroughs in generative artificial intelligence (GenAI) to create new compounds. However, the potential of GenAI to address the challenges in designing central nervous system (CNS) drugs that can effectively cross the blood-brain barrier (BBB) and engage their targets remains largely unexplored. The integration of GenAI techniques with experimental data sets and advanced evaluation metrics provides a unique opportunity to enhance CNS drug discovery. In this viewpoint, we will introduce the definition of CNS drug-like properties and data resources in CNS drug discovery, highlighting the need to train specialized GenAI models aimed at designing novel CNS drug candidates by efficiently exploring the CNS drug-like space.