Neural networks in chemistry and drug design

著者

書誌事項

Neural networks in chemistry and drug design

Jure Zupan and Johann Gasteiger

Wiley-VCH, c1999

2nd ed

  • : hardcover
  • : softcover

大学図書館所蔵 件 / 全12件

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注記

Rev. ed. of: Neural networks for chemists. c1993

Includes bibliographical references and index

内容説明・目次

巻冊次

: hardcover ISBN 9783527297788

内容説明

This self-study guide leads both students and professionals from introductory principles to practical application. The authors Zupan and Gasteiger pinpoint the five most widely used neural networks and present numerous applications from diverse areas of chemistry.

目次

  • Part I - basic concepts. Part II - one-layer-networks. Part III - multi-layer networks. Part IV - applications: general comments on chemical applications
  • clustering of multicomponent analytical data of olive oils
  • the reactivity of chemical bonds
  • 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
  • nonlinear projection of electrostatic potentials
  • prospects of neural networks for applications and developments in chemistry.
巻冊次

: softcover ISBN 9783527297795

内容説明

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)

目次

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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