Molecular modelling and drug design
著者
書誌事項
Molecular modelling and drug design
（Topics in molecular and structural biology）
Macmillan, 1994 , CRC Press, 1994
- uk
- us
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注記
Includes bibliographical references and index
Published un the USA, its Dependencies, and Canada by CRC Press Inc.
内容説明・目次
- 巻冊次
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uk ISBN 9780333578100
内容説明
The place of molecular modelling in drug design is now firmly established. This book contains chapters from young scientists in industry and academia. They present many of the new methods available as well as describing the correct use of more established techniques. The book attempts to combine optimism, including methods designed to semi-automate a large part of the drug design process, with pragmatism, pointing out some of the traps into which the unwary researcher may be drawn.
目次
- Molecular Modelling Methods
- W.Wylie - Molecular Mechanics: Problems and Potential
- J.Goodman - The Global Minimum Problem in Molecular Mechanics: Simulated Annealing and Related Techniques
- S.D.Morley - The Castlemain Project Development of an AI-Based Drug Design Support System
- E.Hodgkin - A Discussion of Various Computational Methods for Drug Design
- R.Lewis & E.Meng - Applications of Artificial Intelligence in Molecular Modelling and Drug Design
- A.Leach - The Calculation, Representation and Analysis of Molecular Fields
- P.W.Finn - Molecular Similarity Calculations for the Rational Design of Bioactive Materials
- C.Burt - Multivariate QSAR and Computational Chemistry: A Novel Receptor Model of the DI agonist Binding Site
- D. Manallack - A Perspective of Peptide Modelling
- H.Broughton - The Developer's Perspective
- What Can be Achieved in Hardware and Software
- M. Saunders
- 巻冊次
-
us ISBN 9780849377723
内容説明
This book provides a myriad of fresh ideas and energetic approaches to the newer aspects of everyday drug modelling. With contributions from some of the best young talents of today, Molecular Modelling and Drug Design encourages a break from old traditions and probes the unexplored avenues of the modelling tool. The contributors' views act as a gauge to future trends in computer-aided drug design-an area that continues to expand and play an ever more significant role in drug discovery.
目次
Preface.
Molecular Modelling Methods, W. Wylie.
Molecular Mechanics: Problems and Potential, J. Goodman.
The Global Minimum Problem in Molecular Mechanics: Simulated Annealing and Related Techniques, S.D. Morley.
The Castlemaine Project: Development of an AI-Based Drug Design Support System, E. Hodgkin.
A Discussion of Various Computational Methods for Drug Design, R. Lewis and E. Meng.
Applications of Artificial Intelligence in Molecular Modelling and Drug Design, A. Leach.
The Calculation, Representation, and Analysis of Molecular Fields, P.W. Finn.
Molecular Similarity Calculations for the Rational Design of Bioactive Materials, C. Burt.
Multivariate OSAR and Computational Chemistry: A Novel Receptor Model of the D1 Agonist Binding Site, D. Manallack.
A Perspective of Peptide Modelling, H. Broughton.
The Developer's Perspective-What Can be Achieved in Hardware and Software, M. Sauders.
Index.
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