Neural Networks in Chemistry and Drug Design. An Introduction. 2nd Edition

  • ID: 2182967
  • Book
  • 400 Pages
  • John Wiley and Sons Ltd
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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)
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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
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Jure Zupan
Johann Gasteiger
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