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Computer-aided drug design (CADD) symbolizes an intricate discipline exploitation accomplishment in varied areas of science, strategies and approaches. It is directed to speeding up and optimizing the discovery of latest biologically active compounds. However, these approaches cannot replace experimental tests. The aim of CADD is generation of hypotheses regarding probable new ligands and their interactions with targets. It is capable of decreasing the time and economic burden associated with the development of medicine. CADD is employed in technology, biological sciences, organic chemistry etc. The main advantage of CADD is its value effectiveness in analysis and development of medicine. There are wide ranges of software that are employed in CADD; for example, grid computing, APIS, JAVA, Perl and Python. The various techniques enclosed in CADD are visualization, homology, molecular dynamic, energy minimization molecular docking, QSAR etc. CADD has multifaceted applications in cancers, transportation of drugs to specific sites in body and information collection. The book is intended for all the researchers with a goal of drug discovery using this exciting and versatile technology.