Genetic Algorithms in Molecular Modeling PDF Download

Author: James Devillers
Publisher: Academic Press
ISBN: 0080532381
Category : Science
Languages : en
Pages : 345

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Book Description
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: 9780262631853
Category : Computers
Languages : en
Pages : 226

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Book Description
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: Riccardo Leardi
Publisher: Elsevier
ISBN: 0080522629
Category : Science
Languages : en
Pages : 402

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Book Description
In recent years Genetic Algorithms (GA) and Artificial Neural Networks (ANN) have progressively increased in importance amongst the techniques routinely used in chemometrics. This book contains contributions from experts in the field is divided in two sections (GA and ANN). In each part, tutorial chapters are included in which the theoretical bases of each technique are expertly (but simply) described. These are followed by application chapters in which special emphasis will be given to the advantages of the application of GA or ANN to that specific problem, compared to classical techniques, and to the risks connected with its misuse. This book is of use to all those who are using or are interested in GA and ANN. Beginners can focus their attentions on the tutorials, whilst the most advanced readers will be more interested in looking at the applications of the techniques. It is also suitable as a reference book for students. - Subject matter is steadily increasing in importance - Comparison of Genetic Algorithms (GA) and Artificial Neural Networks (ANN) with the classical techniques - Suitable for both beginners and advanced researchers

Author: Steven Brown
Publisher: Elsevier
ISBN: 0444641661
Category : Science
Languages : en
Pages : 2948

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Book Description
Comprehensive Chemometrics, Second Edition, Four Volume Set features expanded and updated coverage, along with new content that covers advances in the field since the previous edition published in 2009. Subject of note include updates in the fields of multidimensional and megavariate data analysis, omics data analysis, big chemical and biochemical data analysis, data fusion and sparse methods. The book follows a similar structure to the previous edition, using the same section titles to frame articles. Many chapters from the previous edition are updated, but there are also many new chapters on the latest developments. Presents integrated reviews of each chemical and biological method, examining their merits and limitations through practical examples and extensive visuals Bridges a gap in knowledge, covering developments in the field since the first edition published in 2009 Meticulously organized, with articles split into 4 sections and 12 sub-sections on key topics to allow students, researchers and professionals to find relevant information quickly and easily Written by academics and practitioners from various fields and regions to ensure that the knowledge within is easily understood and applicable to a large audience Presents integrated reviews of each chemical and biological method, examining their merits and limitations through practical examples and extensive visuals Bridges a gap in knowledge, covering developments in the field since the first edition published in 2009 Meticulously organized, with articles split into 4 sections and 12 sub-sections on key topics to allow students, researchers and professionals to find relevant information quickly and easily Written by academics and practitioners from various fields and regions to ensure that the knowledge within is easily understood and applicable to a large audience

Author: Amir H. Gandomi
Publisher: Springer
ISBN: 3319208837
Category : Computers
Languages : en
Pages : 589

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Book Description
This contributed volume, written by leading international researchers, reviews the latest developments of genetic programming (GP) and its key applications in solving current real world problems, such as energy conversion and management, financial analysis, engineering modeling and design, and software engineering, to name a few. Inspired by natural evolution, the use of GP has expanded significantly in the last decade in almost every area of science and engineering. Exploring applications in a variety of fields, the information in this volume can help optimize computer programs throughout the sciences. Taking a hands-on approach, this book provides an invaluable reference to practitioners, providing the necessary details required for a successful application of GP and its branches to challenging problems ranging from drought prediction to trading volatility. It also demonstrates the evolution of GP through major developments in GP studies and applications. It is suitable for advanced students who wish to use relevant book chapters as a basis to pursue further research in these areas, as well as experienced practitioners looking to apply GP to new areas. The book also offers valuable supplementary material for design courses and computation in engineering.

Author: Gisbert Schneider
Publisher: CRC Press
ISBN: 149871370X
Category : Science
Languages : en
Pages : 184

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Book Description
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: Tomasz Puzyn
Publisher: Springer Science & Business Media
ISBN: 1402097832
Category : Science
Languages : en
Pages : 428

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Book Description
This book presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part consists of a comprehensive review of QSAR methodology. The second part highlights the interdisciplinary aspects and new areas of QSAR modelling.

Author: Crina Grosan
Publisher: Springer
ISBN: 3540732977
Category : Computers
Languages : en
Pages : 410

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Book Description
This edited volume is targeted at presenting the latest state-of-the-art methodologies in "Hybrid Evolutionary Algorithms". The chapters deal with the theoretical and methodological aspects, as well as various applications to many real world problems from science, technology, business or commerce. Overall, the book has 14 chapters including an introductory chapter giving the fundamental definitions and some important research challenges. The contributions were selected on the basis of fundamental ideas/concepts rather than the thoroughness of techniques deployed.

Author: Roberto Todeschini
Publisher: John Wiley & Sons
ISBN: 9783527628773
Category : Science
Languages : en
Pages : 1257

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Book Description
The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new descriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an alphabetical listing of more than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties, while the second volume lists over 6,000 references selected from 450 journals. To make the data even more accessible, the introductory section has been completely re-written and now contains several "walk-through" reading lists of selected keywords for novice users.

Author: Roberto Todeschini
Publisher: John Wiley & Sons
ISBN: 3527613110
Category : Science
Languages : en
Pages : 688

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Book Description
Quantitative studies on structure-activity and structure-property relationships are powerful tools in directed drug research. In recent years, various strategies have been developed to characterize and classify structural patterns by means of molecular descriptors. It has become possible not only to assess diversities or similarities of structure databases, but molecular descriptors also facilitate the identification of potential bioactive molecules from the rapidly increasing number of compound libraries. They even allow for a controlled de-novo design of new lead structures. This is the most comprehensive collection of molecular descriptors and presents a detailed review from the origins of this research field up to present day. This practically oriented reference book gives a thorough overview of the different molecular descriptors representations and their corresponding molecular descriptors. All descriptors are listed with their definition, symbols and labels, formulas, some numerical examples, data and molecular graphs, while numerous figures and tables aid comprehension of the definitions. Cross-references throughout, a list of acronyms and notations allow easy access to the information needed to solve a specific research problem. Examples of descriptor calculations along with tables of descriptor values for a set of selected reference compounds and an up-to-date reference list add to the practical value of the book, making it an invaluable guide for all those dealing with bioactive molecules as well as for researchers.