Genetic Algorithms In Molecular Modeling

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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

An Introduction To Genetic Algorithms

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Author : Melanie Mitchell
language : en
Publisher: MIT Press
Release Date : 1998-03-02

An Introduction To Genetic Algorithms written by Melanie Mitchell and has been published by MIT Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-03-02 with Computers categories.

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.

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.

Molecular Modeling And Prediction Of Bioactivity

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Author : Klaus Gundertofte
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Molecular Modeling And Prediction Of Bioactivity written by Klaus Gundertofte 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 2012-12-06 with Science categories.

Much of chemistry, molecular biology, and drug design, are centered around the relationships between chemical structure and measured properties of compounds and polymers, such as viscosity, acidity, solubility, toxicity, enzyme binding, and membrane penetration. For any set of compounds, these relationships are by necessity complicated, particularly when the properties are of biological nature. To investigate and utilize such complicated relationships, henceforth abbreviated SAR for structure-activity relationships, and QSAR for quantitative SAR, we need a description of the variation in chemical structure of relevant compounds and biological targets, good measures of the biological properties, and, of course, an ability to synthesize compounds of interest. In addition, we need reasonable ways to construct and express the relationships, i. e. , mathematical or other models, as well as ways to select the compounds to be investigated so that the resulting QSAR indeed is informative and useful for the stated purposes. In the present context, these purposes typically are the conceptual understanding of the SAR, and the ability to propose new compounds with improved property profiles. Here we discuss the two latter parts of the SARlQSAR problem, i. e. , reasonable ways to model the relationships, and how to select compounds to make the models as "good" as possible. The second is often called the problem of statistical experimental design, which in the present context we call statistical molecular design, SMD. 1.

Nature Inspired Methods In Chemometrics Genetic Algorithms And Artificial Neural Networks

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Author : Riccardo Leardi
language : en
Publisher: Elsevier
Release Date : 2003-12-03

Nature Inspired Methods In Chemometrics Genetic Algorithms And Artificial Neural Networks written by Riccardo Leardi and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-12-03 with Science categories.

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

Quantitative Structure Activity Relationship Qsar Models Of Mutagens And Carcinogens

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Author : Romualdo Benigni
language : en
Publisher: CRC Press
Release Date : 2003-02-26

Quantitative Structure Activity Relationship Qsar Models Of Mutagens And Carcinogens written by Romualdo Benigni and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-02-26 with Medical categories.

Applied with success in a number of areas, QSAR studies have become particularly popular in the rational design of drugs and pesticides. Much has been published on the principles of QSAR in this area, but not on their application s to toxic chemicals. This book provides the first comprehensive, interdisciplinary presentation of QSAR studies on

Molecular Modeling Basics

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Author : Jan H. Jensen
language : en
Publisher: CRC Press
Release Date : 2010-04-26

Molecular Modeling Basics written by Jan H. Jensen and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-04-26 with Science categories.

Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand

Scientific And Technical Terms In Bioengineering And Biological Engineering

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Author : Megh R. Goyal
language : en
Publisher: CRC Press
Release Date : 2018-01-03

Scientific And Technical Terms In Bioengineering And Biological Engineering written by Megh R. Goyal and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-01-03 with Medical categories.

This immensely valuable book provides a comprehensive, easy-to-understand, and up-to-date glossary of technical and scientific terms used in the fields of bioengineering and biotechnology, including terms used in agricultural sciences. The volume also includes terms for plants, animals, and humans, making it a unique, complete, and easily accessible reference. Scientific and Technical Terms in Bioengineering and Biological Engineering opens with an introduction to bioengineering and biotechnology and presents an informative timeline covering the important developments and events in the fields, dating from 7000 AD to the present, and it even makes predictions for developments up the year 2050. From ab initio gene prediction to zymogen and from agrobacterium to zoonosis, this volume provides concise definitions for over 5400 specialized terms peculiar to the fields of bioengineering and biotechnology, including agricultural sciences. The use of consistent terminology is critical in presenting clear and meaningful information, and this helpful reference manual will be essential for graduate and undergraduate students of biomedical engineering, biotechnology, nanotechnology, nursing, and medicine and health sciences as well as for professionals who work with medicine and health sciences.

Encyclopedia Of Physical Organic Chemistry 6 Volume Set

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Author : Zerong Wang
language : en
Publisher: John Wiley & Sons
Release Date : 2017-04-17

Encyclopedia Of Physical Organic Chemistry 6 Volume Set written by Zerong Wang 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 2017-04-17 with Science categories.

Winner of 2018 PROSE Award for MULTIVOLUME REFERENCE/SCIENCE This encyclopedia offers a comprehensive and easy reference to physical organic chemistry (POC) methodology and techniques. It puts POC, a classical and fundamental discipline of chemistry, into the context of modern and dynamic fields like biochemical processes, materials science, and molecular electronics. Covers basic terms and theories into organic reactions and mechanisms, molecular designs and syntheses, tools and experimental techniques, and applications and future directions Includes coverage of green chemistry and polymerization reactions Reviews different strategies for molecular design and synthesis of functional molecules Discusses computational methods, software packages, and more than 34 kinds of spectroscopies and techniques for studying structures and mechanisms Explores applications in areas from biology to materials science The Encyclopedia of Physical Organic Chemistry has won the 2018 PROSE Award for MULTIVOLUME REFERENCE/SCIENCE. The PROSE Awards recognize the best books, journals and digital content produced by professional and scholarly publishers. Submissions are reviewed by a panel of 18 judges that includes editors, academics, publishers and research librarians who evaluate each work for its contribution to professional and scholarly publishing. You can find out more at: proseawards.com Also available as an online edition for your library, for more details visit Wiley Online Library

Molecular Modeling And Docking Techniques For Drug Discovery And Design

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Author : Bhat, Ajmal Rashid
language : en
Publisher: IGI Global
Release Date : 2025-02-05

Molecular Modeling And Docking Techniques For Drug Discovery And Design written by Bhat, Ajmal Rashid and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-05 with Medical categories.

In the realm of pharmaceutical research, the challenge of efficiently discovering and designing new drugs to combat diseases is ever-present. Traditional approaches to drug discovery often rely on time-consuming and costly experimental methods, leading to lengthy development timelines and high failure rates. This problem is exacerbated by the complexity of molecular interactions and the vast chemical space to explore. As a result, there is a pressing need for innovative solutions that can streamline the drug discovery process and improve its success rate. Molecular Modeling and Docking Techniques for Drug Discovery and Design addresses this critical challenge by offering a comprehensive guide to advanced computational methods in pharmaceutical research. Edited by leading experts in the field, the book provides insights into molecular modeling, docking, and other computational approaches that can significantly accelerate the drug discovery process. By leveraging computational tools and software, researchers can simulate molecular interactions, predict drug efficacy, and optimize chemical structures with greater speed and accuracy than traditional experimental methods.