Molecular Design

Author : Gisbert Schneider
Publisher : John Wiley & Sons
ISBN 13 : 9783527314324
Total Pages : 284 pages
Book Rating : 4.26/5 ( download)

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Download or read book Molecular Design written by Gisbert Schneider and published by John Wiley & Sons. This book was released on 2008-02-26 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: Kleine Moleküle für Einsteiger: Dieser für Lehre und Selbststudium gleichermaßen geeignete Band behandelt den computergestützten Entwurf von Wirkstoffen, Enzyminhibitoren, Sonden und Markern für Biomoleküle und führt den Leser bis zum ersten eigenen De-Novo-Design eines funktionellen Moleküls. Gestützt auf lange Erfahrung im Molecular-Modeling-Umfeld erläutern die Autoren, welche Fragen mit den beschriebenen Methoden beantwortet werden können (und welche nicht).

Author : Jean-Pierre Doucet
Publisher : Elsevier
ISBN 13 : 9780080529745
Total Pages : 487 pages
Book Rating : 4.47/5 ( download)

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Download or read book Computer-Aided Molecular Design written by Jean-Pierre Doucet and published by Elsevier. This book was released on 1996-03-05 with total page 487 pages. Available in PDF, EPUB and Kindle. Book excerpt: The computer-aided design of novel molecular systems has undoubtedly reached the stage of a mature discipline offering a broad range of tools available to virtually any chemist. However, there are few books coveringmost of these techniques in a single volume and using a language which may generally be understood by students or chemists with a limited knowledge of theoretical chemistry. The purpose of this book is precisely to review, in such a language, both methodological aspects and important applications of computer-aided molecular design (CAMD), with a special emphasis on drug design and protein modeling. Using numerous examples ranging from molecular models to shapes, surfaces, and volumes, Computer-Aided Molecular Design provides coverage of the role molecular graphics play in CAMD. The text also treats the very notion of the structure of molecular systems by presenting both the various experimental techniques giving access to it and the most common model builders based on force fields. Separate chapters are devoted to other important topics in CAMD, such as Monte Carlo and molecular dynamics simulations; most common quantum chemical methods; derivation and visualization of molecular properties; and molecular similarity. Finally, strategies used in protein modeling and drug design, such as receptor mapping and the pharmacophore approach, are presented and illustrated by several examples. The book is addressed to students and researchers who wish to enter this new exciting field of molecular sciences, but also practitioners in CAMD as a comprehensive source of refreshing information in their field. Key Features * Presents a comprehensive introduction to computer-aided molecular design * Describes applications of CAMD through the use of numerous examples * Emphasizes strategies used in protein modeling and drug design * Includes separate chapters devoted to other important topics in CAMD, such as: * Monte Carlo and molecular dynamics simulations * Common quantum chemical methods * Derivation and visualization of molecular properties * Molecular similarity

Author : Luke Achenie
Publisher : Elsevier
ISBN 13 : 0080529437
Total Pages : 405 pages
Book Rating : 4.31/5 ( download)

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Download or read book Computer Aided Molecular Design written by Luke Achenie and published by Elsevier. This book was released on 2002-11-20 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: CAMD or Computer Aided Molecular Design refers to the design of molecules with desirable properties. That is, through CAMD, one determines molecules that match a specified set of (target) properties. CAMD as a technique has a very large potential as in principle, all kinds of chemical, bio-chemical and material products can be designed through this technique. This book mainly deals with macroscopic properties and therefore does not cover molecular design of large, complex chemicals such as drugs. While books have been written on computer aided molecular design relating to drugs and large complex chemicals, a book on systematic formulation of CAMD problems and solutions, with emphasis on theory and practice, which helps one to learn, understand and apply the technique is currently unavailable. · This title brings together the theoretical aspects related to Computer Aided Molecular Design, the different techniques that have been developed and the different applications that have been reported. · Contributing authors are among the leading researchers and users of CAMD · First book available giving a systematic formulation of CAMD problems and solutions

Author : Philip Ball
Publisher : Princeton University Press
ISBN 13 : 9780691029009
Total Pages : 404 pages
Book Rating : 4.08/5 ( download)

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Download or read book Designing the Molecular World written by Philip Ball and published by Princeton University Press. This book was released on 1996-12 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular chemistry.

Author : Han van de Waterbeemd
Publisher : John Wiley & Sons
ISBN 13 : 352761544X
Total Pages : 379 pages
Book Rating : 4.45/5 ( download)

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Download or read book Chemometric Methods in Molecular Design written by Han van de Waterbeemd and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 379 pages. Available in PDF, EPUB and Kindle. Book excerpt: The statistical analysis of experimental and theoretical data lies at the heart of modern drug design. This practice-oriented handbook is a comprehensive account of modern chemometric methods in molecular design. It presents strategies for making more rational choices in the planning of syntheses, and describes techniques for analyzing biological and chemical data. Written by the world's experts, it provides in-depth information on * molecular concepts * experimental design in the planning of syntheses * multivariate analysis of chemical and biological data * statistical validation of QSAR results An additional benefit: the book contains a critical survey of commercially available software packages both for statistical analysis as well as for special applications. Industrial and academic researches in medicinal chemistry and organic chemistry will value this book as a useful source of information for their daily work. Also available: Advanced Computer-Assisted Techniques in Drug Discovery, edited by H. van de Waterbeemd

Author : Brad Frost
Publisher :
ISBN 13 : 9780998296609
Total Pages : pages
Book Rating : 4.00/5 ( download)

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Download or read book Atomic Design written by Brad Frost and published by . This book was released on 2016-12-05 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : David E. Clark
Publisher : John Wiley & Sons
ISBN 13 : 352761317X
Total Pages : 288 pages
Book Rating : 4.75/5 ( download)

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Download or read book Evolutionary Algorithms in Molecular Design written by David E. Clark and published by John Wiley & Sons. This book was released on 2008-11-21 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: When trying to find new methods and problem-solving strategies for their research, scientists often turn to nature for inspiration. An excellent example of this is the application of Darwin's Theory of Evolution, particularly the notion of the 'survival of the fittest', in computer programs designed to search for optimal solutions to many kinds of problems. These 'evolutionary algorithms' start from a population of possible solutions to a given problem and, by applying evolutionary principles, evolve successive generations with improved characteristics until an optimal, or near-optimal, solution is obtained. This book highlights the versatility of evolutionary algorithms in areas of relevance to molecular design with a particular focus on drug design. The authors, all of whom are experts in their field, discuss the application of these computational methods to a wide range of research problems including conformational analysis, chemometrics and quantitative structure-activity relationships, de novo molecular design, chemical structure handling, combinatorial library design, and the study of protein folding. In addition, the use of evolutionary algorithms in the determination of structures by X-ray crystallography and NMR spectroscopy is also covered. These state-of-the-art reviews, together with a discussion of new techniques and future developments in the field, make this book a truly valuable and highly up-to-date resource for anyone engaged in the application or development of computer-assisted methods in scientific research.

Author : N. Claude Cohen
Publisher : Gulf Professional Publishing
ISBN 13 : 9780121782450
Total Pages : 386 pages
Book Rating : 4.5X/5 ( download)

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Download or read book Guidebook on Molecular Modeling in Drug Design written by N. Claude Cohen and published by Gulf Professional Publishing. This book was released on 1996-04-26 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: The molecular modeling perspective in drug design. (N. Calude Cohen). Molecular graphics and modeling: tools of the trade. (Roderick E. Hubbard). Molecular modeling of small molecules. (Tamara Gund). Computer assisted new lead design. (Akiko Itai, Miho Yamada Mizutani, Yoshihiko Nishibata, and Nubuo Tomioka). Experimental techniques and data banks. (John P. Priestle and C. Gregory Paris). Computer-assisted drug discovery. (Peter Gund, Gerald Maggiora, and James P. Snyder). Modeling drug-receptor interactions. (Konrad F. Koehler, Shashidhar N. Rao, and James P. Snyder). Glossary of terminology. (J. P. Tollenaere).

Author : James Devillers
Publisher : Academic Press
ISBN 13 : 0080532381
Total Pages : 345 pages
Book Rating : 4.87/5 ( download)

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Download or read book Genetic Algorithms in Molecular Modeling written by James Devillers and published by Academic Press. This book was released on 1996-06-07 with total page 345 pages. Available in PDF, EPUB and Kindle. Book excerpt: Genetic Algorithms in Molecular Modeling is the first book available on the use of genetic algorithms in molecular design. This volume marks the beginning of an ew series of books, Principles in Qsar and Drug Design, which will be an indispensible reference for students and professionals involved in medicinal chemistry, pharmacology, (eco)toxicology, and agrochemistry. Each comprehensive chapter is written by a distinguished researcher in the field. Through its up to the minute content, extensive bibliography, and essential information on software availability, this book leads the reader from the theoretical aspects to the practical applications. It enables the uninitiated reader to apply genetic algorithms for modeling the biological activities and properties of chemicals, and provides the trained scientist with the most up to date information on the topic. Extremely topical and timely Sets the foundations for the development of computer-aided tools for solving numerous problems in QSAR and drug design Written to be accessible without prior direct experience in genetic algorithms

Author : Karen Lackey
Publisher : John Wiley & Sons
ISBN 13 : 0470423927
Total Pages : 382 pages
Book Rating : 4.29/5 ( download)

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Download or read book Gene Family Targeted Molecular Design written by Karen Lackey and published by John Wiley & Sons. This book was released on 2008-12-01 with total page 382 pages. Available in PDF, EPUB and Kindle. Book excerpt: As research progresses and information continues to proliferate in the field of molecular design for therapeutic use, there is a need for a reference that brings current theory and proven practice together in a how-to volume. This reference guides scientists new to the field on how to design small molecules that interact with critical protein targets. The chapters condense useful material into a manageable format which is carefully organized and presented. It offers an essential resource for a variety of chemists in academia, and the biotech and pharmaceutical industries, as well as professionals in complementary fields.