The glossary of the International Union of Pure and Applied Chemistry defines the term computer-assisted drug design (CADD) as a discipline that “involves all computer-assisted techniques used to discover, design, and optimize biologically active compounds with a putative use as drugs.”

Drug discovery and development is an arduous, expensive, and time-consuming process. It takes approximately 10 to 15 years and around $500 to $800 million to register a new drug with the U.S. Food and Drug Administration (FDA) and subsequently introduce it in the market. Recent advances in technologies such as CADD provide innovative solutions to overcome the limiting factors in the drug discovery and development process and to expedite the process. CADD functions at an interface of various scientific disciplines including, but not limited to, ...