The application of computational modelling and simulation has extended beyond PK/PD prediction of clinical trial outcomes, by defining regulatory strategy as well as optimization of therapeutic candidates. Further, regulatory agencies are accepting modeling and simulations for approval in special populations, drug-drug interactions, and dosing regimen changes. This volume provides a comprehensive coverage of drug design, chemoinformatics, molecular modeling, and computer-aided formulation development. Computer simulations play a crucial role in the pharmaceutical industry, accelerating drug discovery and development by predicting drug behavior, optimizing systems, so reducing the need for animal testing.

Key Features

• Illustrates how computer simulations play a crucial role in the pharmaceutical industry, accelerating drug discovery and development.
• PK/PD simulations play a crucial role in optimizing dosing regimens and understanding the time course of drug effects.
• Depicts the role of computers in drug research development both in clinical and preclinical stage by citing examples of approved FDA drugs.
• Provides case studies detailing the step by step process for using software such as Python for programming in pharmaceutical industry; Gromacs, Data warrior, Autodock and Biovia.
• Discusses how artificial intelligence and machine learning can be used to optimize and refine simulation models.