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

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