Drug design, sometimes referred to as rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge of a biological target. The most fundamental goal in drug design is to predict whether a given molecule will bind to a target and if so how strongly. Molecular mechanics or molecular dynamics are most often used to predict the conformation of the small molecule and to model conformational changes in the biological target that may occur when the small molecule binds to it. Computer-aided drug design can be used at any of the following stages of drug discovery: hit identification using virtual screening, hit-to-lead optimization of affinity and selectivity, and lead optimization of other pharmaceutical properties while maintaining affinity.

In the present book, ten typical literatures about computer-aided drug design published on international authoritative journals were selected to introduce the worldwide newest progress, which contains reviews or original researches on ligand-based drug design and structure-based drug design. We hope this book can demonstrate progress in computer-aided drug design as well as give references to the researchers, students and other related people.