Chemoinformatics: Basic Concepts and Methods

ISBN-13: 9783527331093 / Angielski / Miękka / 2018 / 608 str.

Thomas Engel; Johann Gasteiger

Opis

This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics. The textbook offers a very clear and didactical structure, starting from the basics and the theory, before going on to provide an overview of the methods.

Spis treści

INTRODUCTION
REPRESENTATION OF MOLECULAR STRUCTURES
Introduction
Chemical Nomenclature
Chemical Notation (2D+3D)
Mathematical Notation of molecular structures
Input and Output of Chemical Structure
Unambiguous and Unique Representation
Special Coding of Chemical Compounds
Molecular Surfaces
Visualization of Molecular Models
Exercises
REPRESENTATION OF CHEMICAL REACTION
Introduction
Reaction Types
Reaction Center
Chemical Reactivity
Reaction classification
Stereochemistry of reactions
Exercises
CHEMINFORMATION AND BIOINFORMATION
Introduction
Basic Database Theory
Classification of Databases
Literature Databases
Factual Databases
Structure Databases
Biological Databases
Chemical Information on the Internet including Open Access DB
Exercises
SEARCHING CHEMICAL STRUCTURES
Introduction
Sequence Search
Full Structure Search
Substructure Search
Similarity Search
3D–Structure Search Methods
Exercises
CHEMOMETRICS (DATA, ANALYSIS, ETC.)
Data Types –
Data Acquisition
Processing of Data
Preparation of Datasets for Validation of the Model Quality
Methods for Data Analysis
Exercises
COMPUTATIONAL CHEMISTRY
Molecular Mechanics
Molecular Dynamics
Quantum Mechanics
Energy Minimization methods
Exercises
APPLICATIONS
Processing Constitutional Information
Prediction of Physicochemical Properties
Structure Spectra Correlations
Chemical Reactions and Synthesis Design
Drug Design/Development
FURTHER DIRECTIONS & APPENDICES

O autorze

Johann Gasteiger obtained his academic degrees at the University of Munich. He was a Postdoctoral fellow in the group of Prof. Andrew Streitwieser Jr. at University of California, Berkeley, USA. He completed his habilitation Technical University of Munich, followed by a professorship. Since 1994, he has been a professor at the University of Erlangen–Nürnberg, where he is the co–founder of "Computer–Chemie–Centrum". He has received numerous awards and is a member of several societies and editorial boards.

Thomas Engel received his academic degrees at the University of Würzburg. He has specialized during the last ten years in the field of scientific computing, especially in chemoinformatics and bioinformatics. He has worked in the research group of Johann Gasteiger at the University of Erlangen–Nürnberg and the CCG software company. Since 2001 he is lecturer at various universities promoting and establishing courses in scientific computing. Currently Thomas Engel is coordinator at the Department of Chemistry and Biochemistry of the Ludwig–Maximilians–Universität in Munich, Germany. He is also a member of the Chemistry–Information–Computer section (CIC) of the GDCh and the Molecular Graphics and Modeling Society (German section).