Advancement of Artificial Intelligence and Machine Learning in Drug Discovery for the Central Nervous System Diseases

Neurological diseases often extend beyond the scope of various therapy fields. The development of treatments for brain and spinal cord diseases is a challenging field in drug discovery due to long timelines and high turnover rates. Artificial intelligence (AI) and machine learning (ML) have become essential tools for extracting valuable insights and enhancing governance in creating new medications. AI/ML-driven systems currently offer an exceptional capacity to expedite pharmaceutical research for the central nervous system (CNS) with a higher percentage of success. This chapter provides a detailed summary of ML and AI-enhanced pharmacological discovery efforts and their application in the CNS domain. AI and ML can be used in various stages of pharmaceutical discovery, including recognition, compound screening, hit/lead creation and optimization, medication reaction and synergistic forecasting de novo drug design, and drug repurposing. The latest advancements in AI/ML-guided CNS drug development focus on predicting cerebral blood vessel permeability and incorporating it into the development of treatments for neurological disorders.