Computational pharmaceutics is a new discipline that integrates big data, artificial intelligence, and multi-scale modeling techniques into pharmaceutics. It facilitates the understanding of drug delivery mechanisms, and the development of various novel systems in drug delivery. The conventional trial-and-error experiments, which are still used for formulation development in drug delivery systems, are time-consuming, costly and unpredictable. There are various molecular modeling techniques that are widely used to develop new drug delivery systems. These include solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein, and non-viral gene delivery systems. This book contains some path-breaking studies in the field of computational pharmaceutics. The various studies that are constantly contributing towards the application of molecular modeling in drug delivery are examined in detail. Scientists and students actively engaged in this field will find this book full of crucial and unexplored concepts.