Neural Networks in Chemistry and Drug Design

PART I: BASIC CONCEPTS
Defining the Area
Neuron
Linking Neurons into Networks
PART II: ONE-LAYER-NETWORKS
Hopfield Network
Adaptive Bidirectional Associative Memory (ABAM)
Kohonen Network
PART III: MULTI-LAYER NETWORKS
Counter-Propagation
Back-Propagation of Errors
PART IV: APPLICATIONS
General Comments on Chemical Applications
Clustering of Multicomponent Analytical Data of Olive Oils
The Reactivity of Chemical Bonds and the Classifiaction of Chemical Reactions
HPLC Optimization of Wine Analysis
Quantitative Structure-Activity Relationships
The Electrophilic Aromatic Substitution Reaction
Modelling and Optimization of a Recipe for a Paint
Coating
Fault Detection and Process Control
Secondary Structure of Proteins
Infrared Spectrum-Structure Correlations
Properties of Molecular Surfaces
Libraries of Chemical Compounds
Representation of Chemical Structure
Prospects of Neural Networks for Applications and Developments in Chemistry

´Nicht nur Chemikern... wird eine fundierte Einführung mit tiefen Einblicken in die Architektur, Funktionsweise und Anwendung künstlicher neuronaler Netze geboten;... Das Buch liest sich leicht und ist gut strukturiert.´ (Angewandte Chemie)

´Das klar und übersichtlich gedruckt und mit sehr vielen demonstrativen Abbildungen versehene Buch stellt eine sehr lohnenswerte Einführung in das behandelte Gebiet dar.´ (Zeitschrift für Physikalische Chemie)

´Dieses Buch sollte in keiner Chemiebibliothek fehlen.´ (Chemie Ingenieur Technik)

´Dieses ausgezeichnete Lehrbuch gibt dem interessierten Naturwissenschaftler einen Einblick in den viel diskutierten und oft nicht verstandenen Begriff der neuronalen Netzwerke.´ (Chemie plus)

´This book offers a sound introduction to artificial neuronal networks, with insights into their architecture, functioning, and applications, which is intended not only for chemists... The excellent quality of the contents and the presentation should ensure that it reaches a wide international readership.´(Angewandte Chemie)

´One of the most useful aspects of the book is a walk-through of the whole process for each application: experimental design, choice and organization of the data, selection of network architecture and parameters, and analysis of the results... The careful approach embodied in this book is an antidote to the hype which has attended neuronal networks in recent years.´ (Journal of the American Chemical Society)

'... highly recommended ... could become a scientific bestseller ...' (Spectroscopy Europe)

´The attractive and clear presentation of this book make it recommendable to the complete novice.` (The Analyst)

´The book can be strongly recommended both for experienced chemists and beginners who want to learn neuronal networks.´ (Trends in Analytical Chemistry)

´This textbook is an excellent introduction to the theory and practice of neuronal networks for all computationally oriented chemists who are interested in their chemical applications.` (Theoretica Chimica Acta)

´... I recommend this book to all libraries and research insitutions concerned with this fascinating and expanding field.´ (Chemometrics and Intelligent Laboratory Systems)

´... offers a wealth of useful information and practical guidance in a burgeoning new area of chemical research.´ ( Chemistry in Britain)

´While this book is a must for anyone contemplating the use of ANNs the clarity of thought in the analysis of these various problems is very exciting.´ (NIR news)

´We strongly recommend it for library purchase and it will be a useful text for lecture courses.´ (Chemistry & Industry)