Computational Phytochemistry, Second Edition, explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, 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 obtain 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 roles 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 is 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. This new edition captures remarkable advancements in mathematical modeling and computational methods that have been incorporated in phytochemical research, addressing, e.g., extraction, isolation, structure determination, and bioactivity testing of phytochemicals.
1. Computational Phytochemistry - p. Page i 2. Cover - p. Page i 3. Front Matter - p. Page ii 4. Table of Contents - p. Page iii 5. Copyright - p. Page iv 6. Contributors - p. Page iv 7. Preface to the first edition - p. Page v 8. Preface to the second edition - p. Page vi 9. List of Illustrations - p. Page viii 10. List of Tables - p. Page ix 11. Chapter 1 : Computational phytochemistry: An overview - p. Page ix 12. Chapter 2 : Response surface methodology (RSM) in phytochemical research - p. Page 44 13. Chapter 3 : Prediction of medicinal properties using mathematical models and computation, and selection of plant materials - p. Page 85 14. Chapter 4 : Optimization of extraction using mathematical models and computation - p. Page 117 15. Chapter 5 : Application of computational methods for the isolation of plant secondary metabolites - p. Page 142 16. Chapter 6 : Application of computation in creating dereplicated phytochemical libraries - p. Page 179 17. Chapter 7 : High throughput screening of phytochemicals: Application of computational methods - p. Page 214 18. Chapter 8 : Prediction of structure based on spectral data using computational techniques - p. Page 246 19. Chapter 9 : Mathematical models and computation in plant metabolomics: An update - p. Page 291 20. Chapter 10 : Application of computation in the study of biosynthesis of phytochemicals - p. Page 316 21. Chapter 11 : Computational aids for assessing bioactivities in phytochemical and natural products research - p. Page 346 22. Chapter 12 : Computational approaches to phytochemical drug discovery - p. Page 385 23. Chapter 13 : Unveiling the power of phytochemicals: Virtual screening of phytochemicals - p. Page 409 24. Chapter 14 : Predictive toxicology of phytochemicals - p. Page 434 25. Chapter 15 : Network pharmacology in phytochemical research - p. Page 456 26. Index - p. Page 488
Computational Phytochemistry, Second Edition, explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, 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 obtain 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 roles 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 is 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. This new edition captures remarkable advancements in mathematical modeling and computational methods that have been incorporated in phytochemical research, addressing, e.g., extraction, isolation, structure determination, and bioactivity testing of phytochemicals.
1. Computational Phytochemistry - p. Page i 2. Cover - p. Page i 3. Front Matter - p. Page ii 4. Table of Contents - p. Page iii 5. Copyright - p. Page iv 6. Contributors - p. Page iv 7. Preface to the first edition - p. Page v 8. Preface to the second edition - p. Page vi 9. List of Illustrations - p. Page viii 10. List of Tables - p. Page ix 11. Chapter 1 : Computational phytochemistry: An overview - p. Page ix 12. Chapter 2 : Response surface methodology (RSM) in phytochemical research - p. Page 44 13. Chapter 3 : Prediction of medicinal properties using mathematical models and computation, and selection of plant materials - p. Page 85 14. Chapter 4 : Optimization of extraction using mathematical models and computation - p. Page 117 15. Chapter 5 : Application of computational methods for the isolation of plant secondary metabolites - p. Page 142 16. Chapter 6 : Application of computation in creating dereplicated phytochemical libraries - p. Page 179 17. Chapter 7 : High throughput screening of phytochemicals: Application of computational methods - p. Page 214 18. Chapter 8 : Prediction of structure based on spectral data using computational techniques - p. Page 246 19. Chapter 9 : Mathematical models and computation in plant metabolomics: An update - p. Page 291 20. Chapter 10 : Application of computation in the study of biosynthesis of phytochemicals - p. Page 316 21. Chapter 11 : Computational aids for assessing bioactivities in phytochemical and natural products research - p. Page 346 22. Chapter 12 : Computational approaches to phytochemical drug discovery - p. Page 385 23. Chapter 13 : Unveiling the power of phytochemicals: Virtual screening of phytochemicals - p. Page 409 24. Chapter 14 : Predictive toxicology of phytochemicals - p. Page 434 25. Chapter 15 : Network pharmacology in phytochemical research - p. Page 456 26. Index - p. Page 488
