Computer-aided drug discovery and design technologies have played a critical role in the development of therapeutically important small compounds. These technologies involve computational tools and sources which are used for storing, managing, analyzing and modeling compounds. These approaches can be divided into two categories: structure-based and ligand-based. Computer-aided drug design (CADD) is an important tool for speeding up and saving money in the expensive and time-consuming process of drug discovery and development. There has been a surge in protein and ligand structural data in recent years. As a result, the number of databases and bioinformatics tools available to handle and process the data has increased dramatically. For the discovery and development of new medications, the best use of the broad array of available computational techniques is critical. This book is a compilation of research works that discuss the emerging trends in computational drug discovery and design. It will help the readers in keeping pace with the rapid changes taking place in this field.