Evolutionary Algorithms In Molecular Design
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Evolutionary Algorithms In Molecular Design
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Author : David E. Clark
language : en
Publisher: John Wiley & Sons
Release Date : 2008-11-21
Evolutionary Algorithms In Molecular Design written by David E. Clark and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-11-21 with Science categories.
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.
Genetic Algorithms In Molecular Modeling
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Author : James Devillers
language : en
Publisher: Academic Press
Release Date : 1996-06-07
Genetic Algorithms In Molecular Modeling written by James Devillers and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-06-07 with Science categories.
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
Computer Aided Molecular Design
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Author : Luke Achenie
language : en
Publisher: Elsevier
Release Date : 2002-11-20
Computer Aided Molecular Design written by Luke Achenie and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-11-20 with Science categories.
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
Non Standard Computation
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Author : Tino Gram
language : en
Publisher:
Release Date : 1998
Non Standard Computation written by Tino Gram and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with categories.
In recent years, a discussion of fundamentally new computer concepts has been stirred up by new developments in various scientific areas. Even newspapers carry articles containing evocative terms like Quantum Computers or Molecular Computers. The background is the need for better performing computers in applications which require an extremely high parallelism or a special behaviour such as the simulation of quantum systems. Examples include the design of a turbine with about 100 parts; a realistic simulation of say only 40 electrons in a solid; and the search for the shortest telephone line that connects 100 cities scattered over a country. These require calculations that are far beyond the power of conventional computers! This exciting book provides the first overview of, and introduction, to the chemical, biological and physical non-standard computation concepts which promise to solve these problems by a massive parallelism and a clever use of other effects: molecular and quantum computers, and genetic algorithms.; Written on a scientific level, it is an up-to-date information source for scientists and graduate students working in the field in physics, chemistry, computer and life sciences, as well as interested readers with a scientific background.
De Novo Molecular Design
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Author : Gisbert Schneider
language : en
Publisher: John Wiley & Sons
Release Date : 2013-10-10
De Novo Molecular Design written by Gisbert Schneider and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-10-10 with Medical categories.
Systematically examining current methods and strategies, this ready reference covers a wide range of molecular structures, from organic-chemical drugs to peptides, Proteins and nucleic acids, in line with emerging new drug classes derived from biomacromolecules. A leader in the field and one of the pioneers of this young discipline has assembled here the most prominent experts from across the world to provide first-hand knowledge. While most of their methods and examples come from the area of pharmaceutical discovery and development, the approaches are equally applicable for chemical probes and diagnostics, pesticides, and any other molecule designed to interact with a biological system. Numerous images and screenshots illustrate the many examples and method descriptions. With its broad and balanced coverage, this will be the firststop resource not only for medicinal chemists, biochemists and biotechnologists, but equally for bioinformaticians and molecular designers for many years to come. From the content: * Reaction-driven de novo design * Adaptive methods in molecular design * Design of ligands against multitarget profiles * Free energy methods in ligand design * Fragment-based de novo design * Automated design of focused and target family-oriented compound libraries * Molecular de novo design by nature-inspired computing * 3D QSAR approaches to de novo drug design * Bioisosteres in de novo design * De novo design of peptides, proteins and nucleic acid structures, including RNA aptamers and many more.
Adaptive Systems In Drug Design
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Author : Gisbert Schneider
language : en
Publisher: Eurekah.com
Release Date : 2003
Adaptive Systems In Drug Design written by Gisbert Schneider and has been published by Eurekah.com this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with Drugs categories.
Major concepts in the field of drug design are described in this book, with a strong focus on complex adaptive systems. Special emphasis is placed on neural network applications and evolutionary algorithms. The book is meant to complement a text on computational chemistry and bioinformatices and to present some new challenging ideas. A conceptual framework is presented for the use of adaptive systems and evolutionary algorithms, then the concept of chemical space is discussed and numerous examples of algorithms for classical unsupervised projection methods are given. The use of evolutionary algorithms and artificial neural networks in quantitative structure- activity relationships is discussed, and the drug-likeness concepts is explained. A final chapter examines the utility of evolutionary method in de novo molecular design. Schneider teaches cheminformatics at Johann Wolfgang Goethe University in Germany. So is affiliated with F. Hoffman-La Roche, Inc. Annotation copyrighted by Book News, Inc., Portland, OR
Design By Evolution
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Author : Philip F. Hingston
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-09-30
Design By Evolution written by Philip F. Hingston and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-09-30 with Computers categories.
Evolution is Nature’s design process. The natural world is full of wonderful examples of its successes, from engineering design feats such as powered flight, to the design of complex optical systems such as the mammalian eye, to the merely stunningly beautiful designs of orchids or birds of paradise. With increasing computational power, we are now able to simulate this process with greater fidelity, combining complex simulations with high-performance evolutionary algorithms to tackle problems that used to be impractical. This book showcases the state of the art in evolutionary algorithms for design. The chapters are organized by experts in the following fields: evolutionary design and "intelligent design" in biology, art, computational embryogeny, and engineering. The book will be of interest to researchers, practitioners and graduate students in natural computing, engineering design, biology and the creative arts.
Non Standard Computation
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Author : Tino Gramß
language : en
Publisher: Wiley-VCH
Release Date : 1998-07-08
Non Standard Computation written by Tino Gramß and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-07-08 with Computers categories.
There's never enough computer power for challenging questions. Problems such as the design of turbines consisting of more than 100 parts or the simulation of systems of some 50 interacting particles are far beyond today's computer capacities. Or, how to find the shortest phone line connecting 100 given cities? The most promising answers to such questions come from unconventional technologies. The massive parallelism of molecular computers or the ingenious use of quantum systems by universal quantum computers provide solutions to the dilemma. And as for the phone line problem - genetic algorithms mimick the way nature found its way from the first cells to today's creatures. While relying on conventional computer hardware, they introduce an element of chance on the software level, thus circumventing the disadvantages of traditional deterministic algorithms. A textbook for those shaping the future of computing, this volume is also pure fun.
Evolutionary Algorithms In Engineering Applications
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Author : Dipankar Dasgupta
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29
Evolutionary Algorithms In Engineering Applications written by Dipankar Dasgupta and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-29 with Computers categories.
Evolutionary algorithms are general-purpose search procedures based on the mechanisms of natural selection and population genetics. They are appealing because they are simple, easy to interface, and easy to extend. This volume is concerned with applications of evolutionary algorithms and associated strategies in engineering. It will be useful for engineers, designers, developers, and researchers in any scientific discipline interested in the applications of evolutionary algorithms. The volume consists of five parts, each with four or five chapters. The topics are chosen to emphasize application areas in different fields of engineering. Each chapter can be used for self-study or as a reference by practitioners to help them apply evolutionary algorithms to problems in their engineering domains.
Adaptive Systems In Drug Design
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Author : Gisbert Schneider
language : en
Publisher: CRC Press
Release Date : 2002-10-01
Adaptive Systems In Drug Design written by Gisbert Schneider and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-10-01 with Science categories.
A brief history of drug design presented to make clear that there are fashions in this important field and that they change rather rapidly. This is due in part to the fact that the way that a new paradigm is accepted in a drug company often does not depend on its scientific merit alone.