Chapter 19 - Applications of Computers in Pharmaceutical Product Formulation

Abstract

The traditional way of discovery, development, and formulation of a new drug is tedious, highly time-consuming, as well as costly with high attrition rates. However, with continuous advancements of in silico technologies and algorithms, the virtual screening strategies have emerged as reliable and unavoidable alternative or complementary approaches to conventional methods at the different stages of the discovery and development of drugs until they reach the market. Current sophistication of in silico approaches not only aid in the speed of the process but also promoting the design, discovery, and optimization of new chemical entities (NCEs) more rationally while reducing the attrition rate at the later stages of development and formulation of drugs. This chapter mainly focuses and discusses the basic concepts, methodology, applications, and pitfalls of various computer-aided expert systems, artificial neural networking (ANN), and computer simulation strategies that are presently being used for the design and development of pharmaceutical formulations. An attempt has also been made to contextualize the chapter with an overview of the role of various in silico structure-based drug design approaches (molecular docking and molecular dynamics simulation) and ligand-based drug design strategies (quantitative structure–activity relationship (QSAR) and pharmacophore modeling) that are being currently used in order to gain insight into the binding interactions of biological target proteins with their substrates or drug molecules for the design, discovery, and optimization of lead molecules along with the prediction of pharmacokinetic (absorption, distribution, metabolism, excretion, and toxicity—ADMET) properties.