計算細胞化学 Computational Phytochemistry

著者名：Sarker, Satyajit Dey (EDT)/Nahar, Lutfun (EDT)

Elsevier（2018/05/02発売）

• 言語：ENG
• ISBN：9780128123645
• eISBN：9780128125465

Description

Computational Phytochemistry explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, thus refocusing and expanding the possibilities of phytochemical studies. By applying computational aids and mathematical models to extraction, isolation, structure determination and bioactivity testing, researchers can extract highly detailed information about phytochemicals and optimize working approaches. This book aims to support and encourage researchers currently working with, or looking to incorporate, computational methods into their phytochemical work.Topics in this book include computational methods for predicting medicinal properties, optimizing extraction, isolating plant secondary metabolites and building dereplicated phytochemical libraries. The role of high-throughput screening, spectral data for structural prediction, plant metabolomics and biosynthesis are all reviewed, before the application of computational aids for assessing bioactivities and virtual screening are discussed. Illustrated with detailed figures and supported by practical examples, this book is an indispensable guide for all those involved with the identification, extraction and application of active agents from natural products.- Includes step-by-step protocols for various computational and mathematical approaches applied to phytochemical research- Features clearly illustrated chapters contributed by highly reputed researchers- Covers all key areas in phytochemical research, including virtual screening and metabolomics

Table of Contents

1. An introduction to computational phytochemistry2. Prediction of medicinal properties using mathematical models and computation, and selection of plant materials3. Optimization of extraction using mathematical models and computation4. Application of computational methods in isolation of plant secondary metabolites5. Application of computation in building dereplicated phytochemical libraries6. High-throughput screening of phytochemicals: Application of computational methods7. Prediction of structure based on spectral data using computational techniques8. Application of mathematical models and computation in plant metabolomics9. Application of computation in the biosynthesis of phytochemicals10. Computational aids for assessing bioactivities11. Virtual Screening of phytochemicals