Neural Networks in Chemistry and Drug Design: An Introduction

Jure Zupan, Johann Gasteiger Neural Networks in Chemistry and Drug Design Second Edition The second edition of this highly regarded text has been substantially expanded. Part VI "Applications" is updated from 12 to 21 examples with a new focus on applications in the area of drug design. From reviews of the first edition: ‘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) ‘We strongly recommend it for library purchase and it will be a useful text for lecture courses.’ (Chemistry & Industry)

Spis treści:
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 Bo nds 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

Okładka tylna:
Jure Zupan, Johann Gasteiger Neural Networks in Chemistry and Drug Design Second Edition The second edition of this highly regarded text has been substantially expanded. Part VI "Applications" is updated from 12 to 21 examples with a new focus on applications in the area of drug design. From reviews of the first edition: ‘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) ‘We strongly recommend it for library purchas e and it will be a useful text for lecture courses.’ (Chemistry & Industry)