This book is an essential guide for researchers and professionals in the field of cardiovascular drug discovery. The book covers the use of computational methods, such as Density Functional Theory (DFT) and Molecular Docking; to evaluate the effectiveness of organic compounds in treating cardiovascular diseases. The book begins with an introduction to the fundamentals of cardiovascular diseases and the molecular mechanisms underlying them. The author then dives into the computational methods used in the evaluation of organic compounds, explaining the principles of DFT and Molecular Docking in a clear and concise manner. The book also covers the various applications method in drug discovery, including the design of new compounds and the optimization of existing drugs. Additionally, the author provides numerous case studies, showcasing the use of DFT and Molecular Docking in the evaluation of various cardiovascular organic compounds. Overall, this book is a valuable resource for researchers and professionals in the field of cardiovascular drug discovery and provides a comprehensive overview of the computational methods used in drug discovery and its practical approach makes it an accessible and useful guide for both beginner and experienced researchers alike.