Cancer is a life threatening disease and it can be treated with anti-cancer drugs. These drugs have been developed over the years, from natural substances primarily from minerals and green plants to chemically manufactured chemotherapeutic agents. New drug discovery is a time-consuming, difficult, challenging and costly process. Computer-aided drug discovery (CADD) has grown as a promising and potent technique for designing drugs that are quicker, less expensive and more successful. Recent developments in computational technologies for drug discovery have illustrated a major and remarkable impact on the design of anti-cancer drugs. These developments have also yielded useful insights into the field of cancer therapy. A few categories of drugs effective in the treatment of cancer include hormone therapies, steroids, immunotherapy or biological therapies, general chemotherapeutic drugs, and bisphosphonates. This book contains some path-breaking studies on anti-cancer drug discovery. From theories to research to practical applications, case studies related to all contemporary topics of relevance to this field have been included herein. This book will serve as a reference to a broad spectrum of readers.