Chemoinformatics

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–Nurnberg, 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 Wurzburg. 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–Nurnberg 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–Universitat 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).

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