Handbook Chemoinformatics 1st Edition by Johann Gasteiger ISBN 3527306803 9783527306800

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Product details:

ISBN 10: 3527306803 
ISBN 13: 9783527306800
Author: Johann Gasteiger

Handbook Chemoinformatics 1st Table of contents:

2

📘 Volume 1: Introduction and Representation of Chemical Compounds
I. Introduction

The Scope of Chemoinformatics – Johann Gasteiger

A History of Chemoinformatics – Peter Willett

II. Representation of Chemical Compounds

Overview – John M. Barnard

Chemical Nomenclature and Structure Representation: Algorithmic Generation and Conversion – Janusz Leon Wisniewski

SMILES: A Language for Molecules and Reactions – David Weininger

Graph Theory in Chemistry – Ovidiu Ivanciuc

Processing Constitutional Information

Canonical Numbering and Constitutional Symmetry – Ovidiu Ivanciuc

Ring Perception – Geoffrey M. Downs

Topological Structure Generators – Ivan P. Bangov

Combinatorics of Organic Molecular Structures – David Weininger

Representation and Manipulation of Stereochemistry – Bernhard Rohde

Representation of 3D Structures

3D Structure Generation – Jens Sadowski

Conformational Analysis and Searching – Christof H. Schwab

Molecular Shape Analysis – Jarosław Polanski

Computer Visualization of Molecular Models – Tools for Man-Machine Communication in Molecular Science – Matthias Keil, Thorsten Borosch, Thomas E. Exner, and Jürgen Brickmann

III. Representation of Chemical Reactions

Reaction Classification and Knowledge Acquisition – Lingran

IV. The Data

Data Types – Jarosław Tomczak

Data Acquisition

Quality Control and Data Analysis – David E. Booth, et al.

Experimental Design – Mario Marsili

Standard Exchange Formats for Spectral Data – Antony N. Davies

XML and Its Application in Chemistry – Peter Murray-Rust & Henry S. Rzepa

📗 Volume 2: Databases and Data Sources
V. Databases/Data Sources

Overview of Databases/Data Sources

Bibliographic Databases – Andreas Barth

Databases of Chemical Structures – C. Gregory Paris

The CAS Information System: Applying Scientific Knowledge and Technology for Better Information – William Fisanick & Eric R. Shively

The Beilstein Database – Alexander J. Lawson

Databases in Inorganic Chemistry – Jürgen Vogt, et al.

The Cambridge Structural Database (CSD) of Small Molecule Crystal Structures – Frank H. Allen, et al.

Databases of Chemical Reactions – Engelbert Zass

Spectroscopic Databases – Reinhard Neudert & Antony N. Davies

Databases on Environmental Information – Kristina Voigt

Patent Databases – Jürgen Vogt

Databases in Biochemistry and Molecular Biology – Alexander von Homeyer & Martin Reitz

Chemistry on the Internet – Alexei Tarkhov

Laboratory Information Management Systems (LIMS) – Markus Hemmer

VI. Searching Chemical Structures

Two-dimensional Structure and Substructure Searching – Jun Xu

Current State of the Art of Markush Topological Search Systems – Andrew H. Berks

Similarity Searching in Chemical Structure Databases – Peter Willett

📙 Volume 3: Calculation and Analysis
VII. Calculation of Physical and Chemical Data

Molecular Mechanics – Harald Lanig

Quantum Mechanics – Tim Clark

VIII. Descriptors for Chemical Compounds

Topological Indices – Ovidiu Ivanciuc

Descriptors from Molecular Geometry – Roberto Todeschini & Viviana Consonni

A Hierarchy of Structure Representations – Johann Gasteiger

Representation of Molecular Chirality – João Aires-de-Sousa

IX. Methods for Data Analysis

Inductive Learning Methods

Machine Learning Techniques in Chemistry – John R. Rose

Multivariate Data Analysis in Chemistry – Kurt Varmuza

Partial Least Squares (PLS) in Cheminformatics – Lennart Eriksson, et al.

Neural Networks – Jure Zupan

Fuzzy Set Theory and Fuzzy Logic and Its Application to Molecular Recognition – Thomas E. Exner, et al.

Evolutionary Algorithms and their Applications in Chemistry – Alexander von Homeyer

Expert Systems – Markus Hemmer

📕 Volume 4: Applications and Future Directions
X. Applications

Prediction of Physical and Chemical Properties

Octanol/Water Partition Coefficients – Raimund Mannhold

Quantitative Structure–Property Relationships – Peter C. Jurs

Web-Based Calculation of Molecular Properties – Peter Ertl & Paul Selzer

Structure–Spectra Correlations

Correlations between Chemical Structure and Infrared Spectra – Paul Selzer

Correlations between Chemical Structures and NMR Data – Christoph Steinbeck

Computer-Assisted Structure Elucidation – Christoph Steinbeck

Chemical Reactions and Synthesis Design

Analysis of Reaction Information – Günter Grethe

Computer-Assisted Synthesis Design (CASD) – René Barone & Michel Chanon

Computer-Assisted Synthesis Design by WODCA (CASD) – M. Pfortner & M. Sitzmann

Drug Design

Chemoinformatics and the Quest for Leads in Drug Discovery – Tudor I. Oprea

QSAR in Drug Design – Hugo Kubinyi

Comparative Molecular Field Analysis (CoMFA) – Hugo Kubinyi

3D- and nD-QSAR Methods – Emilio Xavier Esposito, et al.

High-Throughput Chemistry – Wendy A. Warr

Molecular Diversity – Michael A. Farnum, et al.

Pharmacophore and Drug Discovery – Marc C. Nicklaus

De-Novo Design Systems – A. Peter Johnson

The Docking Problem – Christoph Sotriffer, et al.

*From Structural Genomics to Drug Design: Knowledge Discovery in Crystallographic Databases to Assist Lead Discovery

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