ABSTRACT
This chapter presents a brief but timely overview of the most recent computational methods and models used to constructs optimal brain drug delivery systems with special focus on nanoparticle-mediated drug delivery and investigates the mechanistic details of different brain drug delivery routes and processes, including drug transport, blood-brain barrier (BBB) permeability, disruption and diffusion, release and efficacy. The computational investigation of drug delivery to the brain has been addressed using a huge variety of models and methods, such as mechanistic and pharmacokinetic/pharmacodynamics models, molecular docking and molecular dynamics simulations or neural networks models among many others, with the aim of exploring different aspects at different levels of complexity. Common machine learning methods can only be used for predicting data pertaining to small molecules which penetrate the BBB via passive diffusion. Several mathematical and computational models have been developed to represent and describe tumour responses to different treatments.
