Machine Learning Exploration of the Relationship Between Drugs and the Blood –Brain Barrier: Guiding Molecular Modification

ConclusionsThe machine learning models developed can accurately predict BBB permeability, and many drug molecules are likely to have increased BBB penetration if the number of Hydrogen Bond Donors and Acceptors are reduced. These findings suggest that molecular modifications can enhance the efficacy of CNS drugs and provide practical strategies for drug design and development. This is particularly relevant for improving drug penetration of the BBB.Graphical Abstract
Source: Pharmaceutical Research - Category: Drugs & Pharmacology Source Type: research