Chemoinformatics of Natural Products - Volume 1: Fundamental Concepts

Description

Vol. 1 of Chemoinformatics of Natural Products presents an overview of natural products chemistry, discussing the chemical space of naturally occurring compounds, followed by an overview of computational methods. About the Editor Contents List of contributing authors Editorial: Chemoinformatics at the service of natural product discovery Part I: Foundational Chemoinformatics Concepts for Natural Product-based Drug Discovery 1. Secondary metabolites, their structural diversity, bioactivity, and ecological functions: An overview 2. Fundamental physical and chemical concepts behind “drug-likeness” and “natural product-likeness” 3. “Drug-likeness” properties of natural compounds 4. Chemical space of naturally occurring compounds 5. From natural products to drugs Part II: Chemoinformatics Tools and Methods for Natural Product Structure Elucidation 6. An overview of tools, software, and methods for natural product fragment and mass spectral analysis 7. Computational methods for NMR and MS for structure elucidation I: software for basic NMR 8. Computational methods for NMR and MS for structure elucidation II: database resources and advanced methods 9. Computational methods for NMR and MS for structure elucidation III: More advanced approaches Part III: Chemoinformatics Tools and Methods for Lead Compound Discovery and Development 10. A primer on natural product-based virtual screening 11. Drug target prediction using chem- and bioinformatics 12. Computer-based techniques for lead identification and optimization I: Basics 13. Computer-based techniques for lead identification and optimization II: Advanced search methods 14. Prediction of toxicity of secondary metabolites Part IV: Case Studies 15. Cheminformatics techniques in antimalarial drug discovery and development from natural products 1: basic concepts 16. Cheminformatics techniques in antimalarial drug discovery and development from natural products 2: Molecular scaffold and machine learning approaches Glossary of terms used in chemoinformatics of natural products: fundamental principles Index