Chemoinformatics of natural products. Volume 1, Fundamental concepts / edited by Fidele Ntie-Kang.

Format:

Book

Contributor:

Ntie-Kang, Fidele, editor.

Series:

De Gruyter STEM ; Volume 1

Language:

English

Subjects (All):

Natural products.

Physical Description:

1 online resource (XXV, 453 p.)

Place of Publication:

Berlin ; Boston : De Gruyter, [2020]

Language Note:

In English.

Summary:

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.

Contents:

Frontmatter

About the Editor

Contents

List of contributing authors

Editorial: Chemoinformatics at the service of natural product 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

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

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

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

Notes:

Description based on print version record.

ISBN:

3-11-057935-9

OCLC:

1149534380