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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 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
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.​
Concentrates on developing intuition about evolutionary computation and problem solving skills and tool sets. Lots of applications and test problems, including a biotechnology chapter.
Evolutionary algorithms - an overview. Robust encodings in genetic algorithms. Genetic engineering and design problems. The generation of form using an evolutionary approach. Evolutionary optimization of composite structures. Flaw detection and configuration with genetic algorithms. A genetic algorithm approach for river management. Hazards in genetic design methodologies. The identification and characterization of workload classes. Lossless and Lossy data compression. Database design with genetic algorithms. Designing multiprocessor scheduling algorithms using a distributed genetic algorithm system. Prototype based supervised concept learning using genetic algorithms. Prototyping intelligent vehicle modules using evolutionary algorithms. Gate-level evolvable hardware: empirical study and application. Physical design of VLSI circuits and the application of genetic algorithms. Statistical generalization of performance-related heuristcs for knowledge-lean applications. Optimal scheduling of thermal power generation using evolutionary algorithms. Genetic algorithms and genetic programming for control. Global structure evolution and local parameter learning for control system model reductions. Adaptive recursive filtering using evolutionary algorithms. Numerical techniques for efficient sonar bearing and range searching in the near field using genetic algorithms. Signal design for radar imaging in radar astronomy: genetic optimization. Evolutionary algorithms in target acquisition and sensor fusion. Strategies for the integration of evolutionary/ adaptive search with the engineering design process. identification of mechanical inclusions. GeneAS: a robust optimal design technique for mechanical component design. Genetic algorithms for optimal cutting. Practical issues and recent advances in Job- and Open-Shop scheduling. The key steps to achieve mass customization.
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.
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.
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.
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.
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