High Performance Computing For Drug Discovery And Biomedicine
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High Performance Computing For Drug Discovery And Biomedicine
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Author : Alexander Heifetz
language : en
Publisher: Springer Nature
Release Date : 2023-09-13
High Performance Computing For Drug Discovery And Biomedicine written by Alexander Heifetz and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-09-13 with Science categories.
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.
High Performance Computing In Biomedical Research
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Author : Theo C. Pilkington
language : en
Publisher: CRC Press
Release Date : 2020-09-10
High Performance Computing In Biomedical Research written by Theo C. Pilkington and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-09-10 with Science categories.
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:
Towards Fully Automated High Performance Computing Drug Discovery
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Author :
language : en
Publisher:
Release Date : 2013
Towards Fully Automated High Performance Computing Drug Discovery written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with categories.
Bioinformatics And Computational Biology In Drug Discovery And Development
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Author : William T. Loging
language : en
Publisher: Cambridge University Press
Release Date : 2016-03-17
Bioinformatics And Computational Biology In Drug Discovery And Development written by William T. Loging and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-03-17 with Computers categories.
A comprehensive overview of the use of computational biology approaches in the drug discovery and development process.
Computational Drug Discovery And Design
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Author : Mohini Gore
language : en
Publisher: Springer Nature
Release Date : 2023-10-09
Computational Drug Discovery And Design written by Mohini Gore and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-10-09 with Medical categories.
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.
Chemoinformatics In Drug Discovery
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Author : Tudor I. Oprea
language : en
Publisher: John Wiley & Sons
Release Date : 2006-03-06
Chemoinformatics In Drug Discovery written by Tudor I. Oprea 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 2006-03-06 with Science categories.
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.
Computational Drug Design
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Author : D. C. Young
language : en
Publisher: John Wiley & Sons
Release Date : 2009-01-28
Computational Drug Design written by D. C. Young 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 2009-01-28 with Science categories.
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.
Applications And Principles Of Quantum Computing
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Author : Khang, Alex
language : en
Publisher: IGI Global
Release Date : 2024-01-31
Applications And Principles Of Quantum Computing written by Khang, Alex and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-01-31 with Science categories.
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.
Computer Applications In Drug Discovery And Development
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Author : Puratchikody, A.
language : en
Publisher: IGI Global
Release Date : 2018-11-23
Computer Applications In Drug Discovery And Development written by Puratchikody, A. and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-23 with Medical categories.
With more restrictions upon animal experimentations, pharmaceutical industries are currently focusing on a new generation of experiments and technologies that are considerably more efficient and less controversial. The integration of computational and experimental strategies has led to the identification and development of promising compounds. Computer Applications in Drug Discovery and Development is a pivotal reference source that provides innovative research on the application of computers for discovering and designing new drugs in modern molecular biology and medicinal chemistry. While highlighting topics such as chemical structure databases and dataset utilization, this publication delves into the current panorama of drug discovery, where high drug failure rates are a major concern and properly designed virtual screening strategies can be a time-saving, cost-effective, and productive alternative. This book is ideally designed for chemical engineers, pharmacists, molecular biologists, students, researchers, and academicians seeking current research on the unexplored avenues and future perspectives of drug design.
High Performance Computing In Biomimetics
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Author : Kamarul Arifin Ahmad
language : en
Publisher: Springer Nature
Release Date :
High Performance Computing In Biomimetics written by Kamarul Arifin Ahmad and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on with categories.