Chemoinformatics of Natural Products - Volume 1: Fundamental Concepts

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