Applied Computer-Aided Drug Design: Models and Methods

Designing and developing new drugs is an expensive and time-consuming process, and there is a need to discover new tools or approaches that can optimize this process. Applied Computer-Aided Drug Design: Models and Methods compiles information about the main advances in computational tools for discovering new drugs in a simple and accessible language for academic students to early career researchers. The book aims to help readers understand how to discover molecules with therapeutic potential by bringing essential information about the subject into one volume. Key Features ·Presents the concepts and evolution of classical techniques, up to the use of modern methods based on computational chemistry in accessible format. ·Gives a primer on structure- and ligand-based drug design and their predictive capacity to discover new drugs. ·Explains theoretical fundamentals and applications of computer-aided drug design. ·Focuses on a range of applications of the computations tools, such as molecular docking; molecular dynamics simulations; homology modeling, pharmacophore modeling, quantitative structure-activity relationships (QSAR), density functional theory (DFT), fragment-based drug design (FBDD), and free energy perturbation (FEP). ·Includes scientific reference for advanced readers.