Keywords:
Cheminformatics -- Handbooks, manuals, etc.
;
Algorithms.
;
Graph theory.
;
Electronic books.
Description / Table of Contents:
Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source. After a historical perspective of the applications of algorithms and graph theory to chemical problems, the book presents algorithms for two-dimensional chemical structures and three-dimensional representations of molecules. It then focuses on molecular descriptors, virtual screening methods, and quantitative structure-activity relationship (QSAR) models, before introducing algorithms to enumerate and sample chemical structures. The book also covers computer-aided molecular design, reaction network generation, and open source software and database technologies. The remaining chapters describe techniques developed in the context of bioinformatics and computational biology and their potential applications to chemical problems. This handbook presents a selection of algorithms relevant in practice, making the book useful to those working in the field. It offers an up-to-date account of many algorithmic aspects of chemoinformatics.
Type of Medium:
Online Resource
Pages:
1 online resource (454 pages)
Edition:
1st ed.
ISBN:
9781420082999
Series Statement:
Chapman and Hall/CRC Mathematical and Computational Biology Series
URL:
https://ebookcentral.proquest.com/lib/geomar/detail.action?docID=555698
DDC:
542.85
Language:
English
Note:
Front Cover -- Contents -- Preface -- Acknowledgments -- Contributors -- Chapter 1: Representing Two-Dimensional (2D) Chemical Structureswith Molecular Graphs -- Chapter 2: Algorithms to Store and Retrieve Two-Dimensional (2D) Chemical Structures -- 3 Three-Dimensional (3D) MolecularRepresentations -- Chapter 4: Molecular Descriptors -- 5 Ligand- andStructure-Based VirtualScreening -- Chapter 6: Predictive Quantitative Structure-Activity Relationships Modeling -- Chapter 7: Predictive Quantitative Structure-Activity Relationships Modeling -- Chapter 8: Structure Enumeration and Sampling -- Chapter 9: Computer-Aided Molecular Design -- Chapter 10: Computer-Aided Molecular Design -- Chapter 11: Reaction Network Generation -- Chapter 12: Open Source Chemoinformatics Software and DatabaseTechnologies -- Chapter 13: Sequence Alignment Algorithms -- Chapter 14: Machine Learning-Based Bioinformatics Algorithms -- Chapter 15: Using Systems Biology Techniques to Determine Metabolic Fluxes and Metabolite Pool Sizes -- Index -- Back Cover.
