Evolutionary Algorithms In Molecular Design

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 : 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 : Melanie Mitchell
Publisher : MIT Press
ISBN 13 : 9780262631853
Total Pages : 226 pages
Book Rating : 4.57/5 ( download)

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Download or read book An Introduction to Genetic Algorithms written by Melanie Mitchell and published by MIT Press. This book was released on 1998-03-02 with total page 226 pages. Available in PDF, EPUB and Kindle. Book excerpt: Genetic algorithms have been used in science and engineering as adaptive algorithms for solving practical problems and as computational models of natural evolutionary systems. This brief, accessible introduction describes some of the most interesting research in the field and also enables readers to implement and experiment with genetic algorithms on their own. It focuses in depth on a small set of important and interesting topics—particularly in machine learning, scientific modeling, and artificial life—and reviews a broad span of research, including the work of Mitchell and her colleagues. The descriptions of applications and modeling projects stretch beyond the strict boundaries of computer science to include dynamical systems theory, game theory, molecular biology, ecology, evolutionary biology, and population genetics, underscoring the exciting "general purpose" nature of genetic algorithms as search methods that can be employed across disciplines. An Introduction to Genetic Algorithms is accessible to students and researchers in any scientific discipline. It includes many thought and computer exercises that build on and reinforce the reader's understanding of the text. The first chapter introduces genetic algorithms and their terminology and describes two provocative applications in detail. The second and third chapters look at the use of genetic algorithms in machine learning (computer programs, data analysis and prediction, neural networks) and in scientific models (interactions among learning, evolution, and culture; sexual selection; ecosystems; evolutionary activity). Several approaches to the theory of genetic algorithms are discussed in depth in the fourth chapter. The fifth chapter takes up implementation, and the last chapter poses some currently unanswered questions and surveys prospects for the future of evolutionary computation.

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 : Gisbert Schneider
Publisher : Wiley-VCH
ISBN 13 : 9783527334612
Total Pages : 0 pages
Book Rating : 4.10/5 ( download)

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Download or read book De novo Molecular Design written by Gisbert Schneider and published by Wiley-VCH. This book was released on 2013-12-23 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Gisbert Schneider
Publisher : CRC Press
ISBN 13 : 149871370X
Total Pages : 169 pages
Book Rating : 4.02/5 ( download)

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Download or read book Adaptive Systems in Drug Design written by Gisbert Schneider and published by CRC Press. This book was released on 2002-10-01 with total page 169 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : H.M. Cartwright
Publisher : Springer Science & Business Media
ISBN 13 : 9783540402589
Total Pages : 204 pages
Book Rating : 4.86/5 ( download)

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Download or read book Applications of Evolutionary Computation in Chemistry written by H.M. Cartwright and published by Springer Science & Business Media. This book was released on 2004-03-12 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt: H. M. Cartwright: An Introduction to Evolutionary Computation andEvolutionary Algorithms; B. Hartke: Application of Evolutionary Algorithms to Global Cluster Geometry Optimization; K.D.M. Harris, R.L. Johnston, S. Habershon: Application of Evolutionary Computation in Structure Solution from Diffraction Data; S. M.

Author : Sandeep Kumar
Publisher : CRC Press
ISBN 13 : 1000727033
Total Pages : 121 pages
Book Rating : 4.36/5 ( download)

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Download or read book Swarm Intelligence and Evolutionary Algorithms in Healthcare and Drug Development written by Sandeep Kumar and published by CRC Press. This book was released on 2019-11-11 with total page 121 pages. Available in PDF, EPUB and Kindle. Book excerpt: Healthcare sector is characterized by difficulty, dynamism and variety. In 21st century, healthcare domain is surrounded by tons of challenges in terms of Disease detection, prevention, high costs, skilled technicians and better infrastructure. In order to handle these challenges, Intelligent Healthcare management technologies are required to play an effective role in improvising patient’s life. Healthcare organizations also need to continuously discover useful and actionable knowledge to gain insight from tons of data for various purposes for saving lives, reducing medical operations errors, enhancing efficiency, reducing costs and making the whole world a healthy world. Applying Swarm Intelligence and Evolutionary Algorithms in Healthcare and Drug Development is essential nowadays. The objective of this book is to highlight various Swarm Intelligence and Evolutionary Algorithms techniques for various medical issues in terms of Cancer Diagnosis, Brain Tumor, Diabetic Retinopathy, Heart disease as well as drug design and development. The book will act as one-stop reference for readers to think and explore Swarm Intelligence and Evolutionary Algorithms seriously for real-time patient diagnosis, as the book provides solutions to various complex diseases found critical for medical practitioners to diagnose in real-world. Key Features: Highlights the importance and applications of Swarm Intelligence and Evolutionary Algorithms in Healthcare industry. Elaborates Swarm Intelligence and Evolutionary Algorithms for Cancer Detection. In-depth coverage of computational methodologies, approaches and techniques based on Swarm Intelligence and Evolutionary Algorithms for detecting Brain Tumour including deep learning to optimize brain tumor diagnosis. Provides a strong foundation for Diabetic Retinopathy detection using Swarm and Evolutionary algorithms. Focuses on applying Swarm Intelligence and Evolutionary Algorithms for Heart Disease detection and diagnosis. Comprehensively covers the role of Swarm Intelligence and Evolutionary Algorithms for Drug Design and Discovery. The book will play a significant role for Researchers, Medical Practitioners, Healthcare Professionals and Industrial Healthcare Research and Development wings to conduct advanced research in Healthcare using Swarm Intelligence and Evolutionary Algorithms techniques.

Author : Gisbert Schneider
Publisher : John Wiley & Sons
ISBN 13 : 3527677038
Total Pages : 540 pages
Book Rating : 4.30/5 ( download)

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Download or read book De novo Molecular Design written by Gisbert Schneider and published by John Wiley & Sons. This book was released on 2013-10-10 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Dipankar Dasgupta
Publisher : Springer Science & Business Media
ISBN 13 : 3662034239
Total Pages : 561 pages
Book Rating : 4.31/5 ( download)

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Download or read book Evolutionary Algorithms in Engineering Applications written by Dipankar Dasgupta and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 561 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.