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Applied Chemoinformatics: Achievements and Future Opportunities

Applied Chemoinformatics: Achievements and Future Opportunities

Thomas Engel, Johann Gasteiger

ISBN: 978-3-527-80654-6

Apr 2018

416 pages

$140.99

Product not available for purchase

Description

Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and application-oriented approach to the topic, providing up-to-date and focused information on the range of applications in this exciting field.
The authors explain methods and software tools, such that users will not only learn the basics but also how to use the different software packages available, including tools for correct data interpretation and structure simulation, right up to computer-guided library design for medicinal chemistry. They also describe applications in such different fields as structure spectra correlations, virtual screening, prediction of active sites, library design, and toxicity modelling.
The book is aimed at advanced students as well as lecturers, but also at application-oriented scientists wishing to acquire the skills needed to benefit from a simplified workflow via chemoinformatics.
Together with the corresponding textbook ""Chemoinformatics - A Textbook Bridging to Bioinformatics"" on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.
1 INTRODUCTION
2 PREDICTION OF PHYSIOCHEMICAL PROPERTIES
2.1 Empirical Methods - Additivity schemes
3 STRUCTURE SPECTRA CORRELATIONS
4 CHEMICAL REACTIONS AND SYNTHESIS DESIGN
4.1 Biochemical Pathways
4.2 Synthetic accessibility
5 DRUG DESIGN/DISCOVERY
5.1 Bioinformatics
5.2 Structure/Fragment-based Virtual Screening (docking)
5.3 Ligand-based Screening
5.4 Pharmacophore perception
5.5 Prediction and Analysis of Active Sites
5.6 Metabolism Prediction
5.7 Chemoinformatics of Natural Products
5.8 ADME
5.9 CombiChem (Library Design)
6 CHEMOTYPES AND TOXPRINT
7 TOXICITY MODELLING AND RISK ASSESMENT (Safety/Risk assessment)
8 ANALYTICAL CHEMISTRY
9 MATERIAL SCIENE
10 FURTHER DIRECTIONS