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.

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

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

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.

Swarm Intelligence And Evolutionary Algorithms In Healthcare And Drug Development

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Author : Sandeep Kumar
language : en
Publisher: CRC Press
Release Date : 2019-11-11

Swarm Intelligence And Evolutionary Algorithms In Healthcare And Drug Development written by Sandeep Kumar and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-11-11 with Medical categories.

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.

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.

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.

Molecular Design

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Author : Gisbert Schneider
language : en
Publisher: John Wiley & Sons
Release Date : 2008-02-26

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 2008-02-26 with Science categories.

This first introductory-level textbook on the design of small molecules is written with the first-time user in mind. Aimed at students and scientists alike, it uses computer-based methods to design and analyze such small molecules as drugs, enzyme inhibitors, probes and markers for biomolecules. Both authors have extensive practical experience of modeling and design and share their knowledge of what can and cannot be done with computer-assisted design. Divided into four sections, the book begins with a look at molecular objects and design objectives, including molecular geometry, properties, recognition and dynamics. Two further sections deal with virtual synthesis and screening, while the final section covers navigation in chemical space. The result is a textbook that takes the modeler one step further, to the de novo design of functional molecules. With its study questions at the end of each learning unit, this is equally suitable for teaching and self-learning.

Applications Of Evolutionary Computation

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Author : Pedro A. Castillo
language : en
Publisher: Springer Nature
Release Date : 2021-03-31

Applications Of Evolutionary Computation written by Pedro A. Castillo and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-03-31 with Computers categories.

This book constitutes the refereed proceedings of the 24th International Conference on Applications of Evolutionary Computation, EvoApplications 2021, held as part of Evo*2021, as Virtual Event, in April 2021, co-located with the Evo*2021 events EuroGP, EvoCOP, and EvoMUSART. The 51 revised full papers presented in this book were carefully reviewed and selected from 78 submissions. The papers cover a wide spectrum of topics, ranging from applications of evolutionary computation; applications of deep bioinspired algorithms; soft computing applied to games; machine learning and AI in digital healthcare and personalized medicine; evolutionary computation in image analysis, signal processing and pattern recognition; evolutionary machine learning; parallel and distributed systems; and applications of nature inspired computing for sustainability and development.​

Comprehensive Chemometrics

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Author :
language : en
Publisher: Elsevier
Release Date : 2009-03-09

Comprehensive Chemometrics written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-03-09 with Science categories.

Designed to serve as the first point of reference on the subject, Comprehensive Chemometrics presents an integrated summary of the present state of chemical and biochemical data analysis and manipulation. The work covers all major areas ranging from statistics to data acquisition, analysis, and applications. This major reference work provides broad-ranging, validated summaries of the major topics in chemometrics—with chapter introductions and advanced reviews for each area. The level of material is appropriate for graduate students as well as active researchers seeking a ready reference on obtaining and analyzing scientific data. Features the contributions of leading experts from 21 countries, under the guidance of the Editors-in-Chief and a team of specialist Section Editors: L. Buydens; D. Coomans; P. Van Espen; A. De Juan; J.H. Kalivas; B.K. Lavine; R. Leardi; R. Phan-Tan-Luu; L.A. Sarabia; and J. Trygg Examines the merits and limitations of each technique through practical examples and extensive visuals: 368 tables and more than 1,300 illustrations (750 in full color) Integrates coverage of chemical and biological methods, allowing readers to consider and test a range of techniques Consists of 2,200 pages and more than 90 review articles, making it the most comprehensive work of its kind Offers print and online purchase options, the latter of which delivers flexibility, accessibility, and usability through the search tools and other productivity-enhancing features of ScienceDirect