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Volume 1 Fundamental Concepts

  • Edited by: Fidele Ntie-Kang
Part of the multi-volume work
Chemoinformatics of Natural Products
Language: English
Published/Copyright: 2020
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About this book

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.

  • Overview of natural products chemistry.
  • Discusses computational methods.
  • Reviews tools for structure elucidation, drug property prediction, natural product databases, metabolite biosynthesis, etc.

Author / Editor information

Dr. Fidele Ntie-Kang, Martin-Luther-Universität Halle-Wittenberg, DE.

Topics

  • Publicly Available

    Frontmatter

    I
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    About the Editor

    VII
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    Contents

    IX
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    List of contributing authors

    XIX
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    Editorial: Chemoinformatics at the service of natural product discovery

    1
    Fidele Ntie-Kang
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  • Part I: Foundational Chemoinformatics Concepts for Natural Product-based Drug Discovery
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    1. Secondary metabolites, their structural diversity, bioactivity, and ecological functions: An overview

    7
    Berhanu M. Abegaz and Henok H. Kinfe
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    2. Fundamental physical and chemical concepts behind “drug-likeness” and “natural product-likeness”

    55
    Mohd Athar, Alfred N. Sona, Boris D. Bekono and Fidele Ntie-Kang
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    3. “Drug-likeness” properties of natural compounds

    81
    Fidele Ntie-Kang, Kennedy D. Nyongbela, Godfred A. Ayimele and Suhaib Shekfeh
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    4. Chemical space of naturally occurring compounds

    103
    Fernanda I. Saldívar-González, B. Angélica Pilón-Jiménez and José L. Medina-Franco
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    5. From natural products to drugs

    125
    David J. Newman
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  • Part II: Chemoinformatics Tools and Methods for Natural Product Structure Elucidation
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    6. An overview of tools, software, and methods for natural product fragment and mass spectral analysis

    157
    Aurélien F. A. Moumbock, Fidele Ntie-Kang, Sergi H. Akone, Jianyu Li, Mingjie Gao, Kiran K. Telukunta and Stefan Günther
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    7. Computational methods for NMR and MS for structure elucidation I: software for basic NMR

    177
    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
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    8. Computational methods for NMR and MS for structure elucidation II: database resources and advanced methods

    205
    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
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    9. Computational methods for NMR and MS for structure elucidation III: More advanced approaches

    229
    Gabin T. M. Bitchagno and Serge A. F. Tanemossu
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  • Part III: Chemoinformatics Tools and Methods for Lead Compound Discovery and Development
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    10. A primer on natural product-based virtual screening

    251
    Eleni Koulouridi, Marilia Valli, Fidele Ntie-Kang and Vanderlan da Silva Bolzani
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    11. Drug target prediction using chem- and bioinformatics

    291
    Rita C. Guedes and Tiago Rodrigues
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    12. Computer-based techniques for lead identification and optimization I: Basics

    311
    Annalisa Maruca, Francesca Alessandra Ambrosio, Antonio Lupia, Isabella Romeo, Roberta Rocca, Federica Moraca, Carmine Talarico, Donatella Bagetta, Raffaella Catalano, Giosuè Costa, Anna Artese and Stefano Alcaro
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    13. Computer-based techniques for lead identification and optimization II: Advanced search methods

    333
    Antonio Lupia, Federica Moraca, Donatella Bagetta, Annalisa Maruca, Francesca Alessandra Ambrosio, Roberta Rocca, Raffaella Catalano, Isabella Romeo, Carmine Talarico, Francesco Ortuso, Anna Artese and Stefano Alcaro
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    14. Prediction of toxicity of secondary metabolites

    361
    Ricardo Bruno Hernández-Alvarado, Abraham Madariaga-Mazón and Karina Martinez-Mayorga
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  • Part IV: Case Studies
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    15. Cheminformatics techniques in antimalarial drug discovery and development from natural products 1: basic concepts

    381
    Samuel Egieyeh, Sarel F. Malan and Alan Christoffels
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    16. Cheminformatics techniques in antimalarial drug discovery and development from natural products 2: Molecular scaffold and machine learning approaches

    397
    Samuel Egieyeh, Sarel F. Malan and Alan Christoffels
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    Glossary of terms used in chemoinformatics of natural products: fundamental principles

    417
    Eleni Koulouridi, Sergi Herve Akone, Marilia Valli, Vanderlan da Silva Bolzani, Fernanda I. Saldívar-González, Angélica Pilón-Jiménez, José L. Medina-Franco, Berhanu M. Abegaz, Hanok Kinfe, Aurélien F. A. Moumbock, Mohd Athar, Gabin T. M. Bitchagno, Serge A. T. Fobofou, David Newman, Rita C. Guedes, Tiago Rodrigues, Maruca Annalisa, Bagetta Donatella, Lupia Antonio, Ricardo B. Hernández-Alvarado, Abraham Madariaga-Mazón, Karina Martinez-Mayorga, Stefan Günther and Fidele Ntie-Kang
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    Index

    443
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Publishing information
Pages and Images/Illustrations in book
eBook published on:
February 24, 2020
eBook ISBN:
9783110579352
Paperback published on:
February 24, 2020
Paperback ISBN:
9783110579338
Pages and Images/Illustrations in book
Front matter:
25
Main content:
453
Illustrations:
40
Coloured Illustrations:
100
Tables:
60
https://doi.org/10.1515/9783110579352
eBook ISBN: 9783110579352
Paperback ISBN: 9783110579338
Keywords for this book
Cheminformatics; Natural Products; Pharmaceutical Chemistry; Drug Discovery; Computation Chemistry.
Audience(s) for this book
For early careers starters, advanced undergraduates, and graduates in Chemistry.
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