Ebook: Application of Computational Techniques in Pharmacy and Medicine

The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships.
The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations.

The current volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions. It also covers research areas related to structures and properties of drugs (including the calculation and the design of new ones), and the development of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is emphasized. The book features computational techniques such as quantum-chemical and molecular dynamic approaches supplemented by a discussion on quantitative structure–activity relationships.

The initial chapters describe the state-of-the art computational approaches for molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations. In addition, the results of the QSAR studies, which now are the most popular in predicting drugs’ efficiency, are discussed. The last chapter reveals the current state of chemoinformatics and discusses new problems and experimental perspectives related to both chemical and biological characteristics of molecules.