High Performance Computing for Drug Discovery and Biomedicine PDF Download

Author: Alexander Heifetz
Publisher: Springer Nature
ISBN: 1071634496
Category : Science
Languages : en
Pages : 430

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Book Description
This volume explores the application of high-performance computing (HPC) technologies to computational drug discovery (CDD) and biomedicine. The first section collects CDD approaches that, together with HPC, can revolutionize and automate drug discovery process, such as knowledge graphs, natural language processing (NLP), Bayesian optimization, automated virtual screening platforms, alchemical free energy workflows, fragment-molecular orbitals (FMO), HPC-adapted molecular dynamic simulation (MD-HPC), and the potential of cloud computing for drug discovery. The second section delves into computational algorithms and workflows for biomedicine, featuring an HPC framework to assess drug-induced arrhythmic risk, digital patient applications relevant to the clinic, virtual human simulations, cellular and whole-body blood flow modeling for stroke treatments, prediction of the femoral bone strength from CT data, and many more subjects. Written for the highly successful Methods in Molecular Biology series, chapters include introductions to their respective topics, lists of the necessary software and tools, step-by-step and readily reproducible modeling protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and practical, High Performance Computing for Drug Discovery and Biomedicine allows a diverse audience, including computer scientists, computational and medicinal chemists, biologists, clinicians, pharmacologists and drug designers, to navigate the complex landscape of what is currently possible and to understand the challenges and future directions of HPC-based technologies.

Author: Theo C. Pilkington
Publisher: CRC Press
ISBN: 1000103005
Category : Science
Languages : en
Pages : 558

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Book Description
Leading researchers have contributed state-of-the-art chapters to this overview of high-performance computing in biomedical research. The book includes over 30 pages of color illustrations. Some of the important topics featured in the book include the following:

Author: William T. Loging
Publisher: Cambridge University Press
ISBN: 1316538818
Category : Science
Languages : en
Pages : 255

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Book Description
Computational biology drives discovery through its use of high-throughput informatics approaches. This book provides a road map of the current drug development process and how computational biology approaches play a critical role across the entire drug discovery pipeline. Through the use of previously unpublished, real-life case studies the impact of a range of computational approaches are discussed at various phases of the pipeline. Additionally, a focus section provides innovative visualisation approaches, from both the drug discovery process as well as from other fields that utilise large datasets, recognising the increasing use of such technology. Serving the needs of early career and more experienced scientists, this up-to-date reference provides an essential introduction to the process and background of drug discovery, highlighting how computational researchers can contribute to that pipeline.

Author: Khang, Alex
Publisher: IGI Global
ISBN:
Category : Science
Languages : en
Pages : 510

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Book Description
In a world driven by technology and data, classical computing faces limitations in tackling complex challenges like climate modeling and financial risk assessment. These barriers impede our aspirations to revolutionize industries and solve intricate real-world problems. To bridge this gap, we must embrace quantum computing. Edited by Alex Khang PH, Principles and Applications of Quantum Computing is a transformative solution to this challenge. It delves into the interdisciplinary realms of computer science, physics, and mathematics, unveiling the incredible potential of quantum computing, which outperforms supercomputers by 158 million times. This technology, rooted in quantum mechanics, offers solutions to global problems and opens new frontiers in AI, cybersecurity, finance, drug development, and more. By engaging with this book, you become a pioneer in the quantum revolution, contributing to reshaping the limits of what's achievable in our digital age.

Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 56

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Book Description

Author: Mohini Gore
Publisher: Springer Nature
ISBN: 1071634410
Category : Medical
Languages : en
Pages : 357

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Book Description
This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies. Chapters also focus on the application of the latest artificial intelligence technologies for computer aided drug discovery. Written in the format of the highly successful Methods in Molecular Biology series, each chapter includes an introduction to the topic, lists necessary methods, includes tips on troubleshooting and known pitfalls, and step-by-step, readily reproducible protocols. Authoritative and cutting-edge, Computational Drug Discovery and Design, Second Edition aims to effectively utilize computational methodologies in discovery and design of novel drugs.

Author: D. C. Young
Publisher: John Wiley & Sons
ISBN: 9780470451847
Category : Science
Languages : en
Pages : 344

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Book Description
Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.

Author: Kushal Anjaria
Publisher: Cambridge Scholars Publishing
ISBN: 1036406679
Category : Business & Economics
Languages : en
Pages : 377

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Book Description
‘Relativity in Business: How Physics Shapes Management Science’ unveils the intriguing overlap between physics and management, providing a novel outlook on business strategy and organisational behaviour. It leverages concepts from motion, thermodynamics, quantum mechanics, and chaos theory, among others, to forge a groundbreaking framework for addressing business complexities. Aimed at managers, strategists, and academics, the book translates intricate physics into actionable insights for business challenges, such as optimising operations and leveraging chaos for organisational benefit. Through compelling case studies, it shows how applying physics principles can spur innovation and cultivate efficient, sustainable business practices. This text is a valuable tool for anyone interested in melding scientific principles with business strategy to enhance outcomes, making it a seminal read in the fusion of science and management.

Author: Tudor I. Oprea
Publisher: John Wiley & Sons
ISBN: 3527604200
Category : Science
Languages : en
Pages : 515

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Book Description
This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process. With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using chemoinformatics tools -- from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition. An invaluable resource for drug developers and medicinal chemists in academia and industry.

Author: Ch. Satyanarayana
Publisher: Springer Nature
ISBN: 9811698856
Category : Computers
Languages : en
Pages : 652

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Book Description
This book comprises the proceedings of the 2nd International Conference on Computer Vision, High-Performance Computing, Smart Devices, and Networks (CHSN 2021). This book highlights the high-quality research articles in machine learning, computer vision, and networks. The content of this volume gives the reader an up-to-date picture of the state-of-the-art connection between computational intelligence, machine learning, and IoT. The papers included in this volume are peer-reviewed by experts in the related areas. The book will serve as a valuable reference resource for academics and researchers across the globe.