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Ntie F. Chemoinformatics of Natural Products Vol 1. Fundamental Concepts 2020

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Ntie F. Chemoinformatics of Natural Products Vol 1. Fundamental Concepts 2020

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Added: 2025-03-10 23:38:52

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Description:

Textbook in PDF format 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. Secondary metabolites, their structural diversity, bioactivity, and ecological functions: An overview Fundamental physical and chemical concepts behind “drug-likeness” and “natural product-likeness” “Drug-likeness” properties of natural compounds Chemical space of naturally occurring compounds From natural products to drugs An overview of tools, software, and methods for natural product fragment and mass spectral analysis Computational methods for NMR and MS for structure elucidation I: software for basic NMR Computational methods for NMR and MS for structure elucidation II: database resources and advanced methods Computational methods for NMR and MS for structure elucidation III: More advanced approaches A primer on natural product-based virtual screening Drug target prediction using chem- and bioinformatics Computer-based techniques for lead identification and optimization I: Basics Computer-based techniques for lead identification and optimization II: Advanced search methods Prediction of toxicity of secondary metabolites Cheminformatics techniques in antimalarial drug discovery and development from natural products 1: basic concepts Cheminformatics techniques in antimalarial drug discovery and development from natural products 2: Molecular scaffold and machine learning approaches