Introduction to computational pharmaceutics

Computational pharmaceutics has the ability to provide multiscale lenses to pharmaceutical scientists, revealing mechanistic details ranging across the chemical reactions of small drug molecules, proteins, nucleic acids, nanoparticles, and powders with the human body. This chapter provides an introduction to the application of computational modeling techniques to problems relating to pharmaceutics (drug delivery and formulation development) that will be of great relevance for pharmaceutical scientists and computational chemists in both industry and academia. Contributions from leading researchers cover both computational modeling methodologies and various examples where these methods have been applied successfully in this field. Crystal structure prediction (CSP) methods have gained wide attention from pharmaceutical scientists. Polymeric-based micellar vehicles have been widely used in pharmaceutics for the delivery of both hydrophilic and lipophilic drugs. Physiology-based pharmacokinetics plays an important role in pre-clinical drug development and formulation development.