5. From natural products to drugs
Abstract
It is frequently assumed, particularly in the last 15 plus years, that “Natural Product Structures” are no longer a source of drugs in the twenty-first century. In fact, this is not at all true. Even today, in the search for novel agents against manifold diseases, natural product structures, some quite old and some quite recent, are behind the compounds that are either recently (last 5-10 years) approved or that are now in clinical trials against manifold diseases of man. This chapter will cover agents approved since 2010 to the end of 2017 by the US FDA and its equivalent in other countries, plus selected agents that have entered clinical trials against major diseases such as cancer and infections that have “in their chemical pedigree” a natural product structure, even if the final product may be totally synthetic in nature.
Abstract
It is frequently assumed, particularly in the last 15 plus years, that “Natural Product Structures” are no longer a source of drugs in the twenty-first century. In fact, this is not at all true. Even today, in the search for novel agents against manifold diseases, natural product structures, some quite old and some quite recent, are behind the compounds that are either recently (last 5-10 years) approved or that are now in clinical trials against manifold diseases of man. This chapter will cover agents approved since 2010 to the end of 2017 by the US FDA and its equivalent in other countries, plus selected agents that have entered clinical trials against major diseases such as cancer and infections that have “in their chemical pedigree” a natural product structure, even if the final product may be totally synthetic in nature.
Kapitel in diesem Buch
- Frontmatter I
- About the Editor VII
- Contents IX
- List of contributing authors XIX
- Editorial: Chemoinformatics at the service of natural product discovery 1
-
Part I: Foundational Chemoinformatics Concepts for Natural Product-based Drug Discovery
- 1. Secondary metabolites, their structural diversity, bioactivity, and ecological functions: An overview 7
- 2. Fundamental physical and chemical concepts behind “drug-likeness” and “natural product-likeness” 55
- 3. “Drug-likeness” properties of natural compounds 81
- 4. Chemical space of naturally occurring compounds 103
- 5. From natural products to drugs 125
-
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 157
- 7. Computational methods for NMR and MS for structure elucidation I: software for basic NMR 177
- 8. Computational methods for NMR and MS for structure elucidation II: database resources and advanced methods 205
- 9. Computational methods for NMR and MS for structure elucidation III: More advanced approaches 229
-
Part III: Chemoinformatics Tools and Methods for Lead Compound Discovery and Development
- 10. A primer on natural product-based virtual screening 251
- 11. Drug target prediction using chem- and bioinformatics 291
- 12. Computer-based techniques for lead identification and optimization I: Basics 311
- 13. Computer-based techniques for lead identification and optimization II: Advanced search methods 333
- 14. Prediction of toxicity of secondary metabolites 361
-
Part IV: Case Studies
- 15. Cheminformatics techniques in antimalarial drug discovery and development from natural products 1: basic concepts 381
- 16. Cheminformatics techniques in antimalarial drug discovery and development from natural products 2: Molecular scaffold and machine learning approaches 397
- Glossary of terms used in chemoinformatics of natural products: fundamental principles 417
- Index 443
Kapitel in diesem Buch
- Frontmatter I
- About the Editor VII
- Contents IX
- List of contributing authors XIX
- Editorial: Chemoinformatics at the service of natural product discovery 1
-
Part I: Foundational Chemoinformatics Concepts for Natural Product-based Drug Discovery
- 1. Secondary metabolites, their structural diversity, bioactivity, and ecological functions: An overview 7
- 2. Fundamental physical and chemical concepts behind “drug-likeness” and “natural product-likeness” 55
- 3. “Drug-likeness” properties of natural compounds 81
- 4. Chemical space of naturally occurring compounds 103
- 5. From natural products to drugs 125
-
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 157
- 7. Computational methods for NMR and MS for structure elucidation I: software for basic NMR 177
- 8. Computational methods for NMR and MS for structure elucidation II: database resources and advanced methods 205
- 9. Computational methods for NMR and MS for structure elucidation III: More advanced approaches 229
-
Part III: Chemoinformatics Tools and Methods for Lead Compound Discovery and Development
- 10. A primer on natural product-based virtual screening 251
- 11. Drug target prediction using chem- and bioinformatics 291
- 12. Computer-based techniques for lead identification and optimization I: Basics 311
- 13. Computer-based techniques for lead identification and optimization II: Advanced search methods 333
- 14. Prediction of toxicity of secondary metabolites 361
-
Part IV: Case Studies
- 15. Cheminformatics techniques in antimalarial drug discovery and development from natural products 1: basic concepts 381
- 16. Cheminformatics techniques in antimalarial drug discovery and development from natural products 2: Molecular scaffold and machine learning approaches 397
- Glossary of terms used in chemoinformatics of natural products: fundamental principles 417
- Index 443
