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Licensed Unlicensed Requires Authentication Published by De Gruyter 2020

7. Computational methods for NMR and MS for structure elucidation I: software for basic NMR

From the book Volume 1 Fundamental Concepts

  • Marilia Valli , Helena Mannochio Russo , Alan Cesar Pilon , Meri Emili Ferreira Pinto , Nathalia B. Dias , Rafael Teixeira Freire , Ian Castro-Gamboa and Vanderlan da Silva Bolzani
https://doi.org/10.1515/9783110579352-008

Abstract

Structure elucidation is an important and sometimes time-consuming step for natural products research. This step has evolved in the past few years to a faster and more automated process due to the development of several computational programs and analytical techniques. In this paper, the topics of NMR prediction and CASE programs are addressed. Furthermore, the elucidation of natural peptides is discussed.

© 2020 Walter de Gruyter GmbH, Berlin/Munich/Boston
From the book
Volume 1 Fundamental Concepts
Volume 1 Fundamental Concepts

Chapters in this book (23)

Frontmatter
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
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