The problems of high cost, long cycle, and low success rates in the current drug development are driving pharmaceutical scientists to consider how to improve drug development efficiencies. The wave of digital transformation in the pharmaceutical industry over the past decade has given rise to a new paradigm of drug development known as “Computational Pharmaceutics,” which opens new opportunities for improving the efficiency of drug formulation development. The current chapter provides an initial introduction to the concept and the common tools of computational pharmaceutics. In addition, this chapter describes the initial motivation for the publication of Exploring Computational Pharmaceutics - AI and Modeling in Pharma 4.0, as well as its framework and strengths.