The in-silico research in the field of drug discovery and molecular biochemistry have been developed and broadened over the years. Drug discovery involves screening small molecules for their ability to bind to a preselected protein target. The high-throughput computational methods, featured by their efficiency, help identify new drug targets. Particularly, predictions made on the basis of these methods are capable of revealing
how a drug, or class of drugs, will affect a given cellular behavior. Additionally, molecular biochemistry research has become a vital part in various fields like chemistry, physics, molecular biology and other domains. With this perspective, this thematic issue of Current Topics in Medicinal Chemistry has been designed to bring the cutting-edge research in all aspects of computational paradigms, such as drug design, virtual screening, epitope recognition, and protein function prediction.