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Titlebook: Computer-Aided Drug Discovery; Wei Zhang Book 2016 Springer Science+Business Media New York 2016 Computational technologies.Structure pred

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发表于 2025-3-21 17:22:50 | 显示全部楼层 |阅读模式
书目名称Computer-Aided Drug Discovery
编辑Wei Zhang
视频video
概述Features practical, hands-on instruction for the use of CADD systems.Includes tips from experts in the field to ensure successful implementation.Focuses on the vital early stages of the drug discovery
丛书名称Methods in Pharmacology and Toxicology
图书封面Titlebook: Computer-Aided Drug Discovery;  Wei Zhang Book 2016 Springer Science+Business Media New York 2016 Computational technologies.Structure pred
描述.This detailed volume examines computer-aided drug discovery (CADD), a crucial component of modern drug discovery programs that is widely utilized to identity and optimize bioactive compounds for the development of new drugs. With a focus on the methods that are commonly used in the early stage of drug discovery, chapters explore computer simulation, structure prediction, conformational sampling, binding site mapping, docking and scoring, in silico screening, and fragment-based drug design.  In addition to the state-of-the-art theoretical concept, this book also includes step-by-step, readily reproducible computational protocols as well as examples of various CADD strategies.  The limitations and potential pitfalls of different computational methods are discussed by experts, and tips and advice for their applications are suggested...Practical and thorough, .Computer-Aided Drug Discovery. serves as an ideal addition to the .Methods in Pharmacology and Toxicology. series, guiding researchers toward their lab’s goals with this exciting and versatile technology.
出版日期Book 2016
关键词Computational technologies; Structure prediction; Fragment-based drug design; CADD; Binding site mapping
版次1
doihttps://doi.org/10.1007/978-1-4939-3521-5
isbn_softcover978-1-4939-8065-9
isbn_ebook978-1-4939-3521-5Series ISSN 1557-2153 Series E-ISSN 1940-6053
issn_series 1557-2153
copyrightSpringer Science+Business Media New York 2016
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Mathematics Education in the Digital Erah experimental FBDD to significantly improve the efficiency and success rate of lead discovery and optimization. In this chapter, we describe the protocols of computational FBDD, the recent advances in new algorithms and some successful examples. Both the advantages and the limitations of various computational methods are also discussed.
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Agida G. Manizade,Nils Buchholtz,Kim Beswickthe iteratively derived knowledge-based scoring function and the ensemble docking method. In this chapter, we describe the methodology and usage of MDock for molecular docking and in silico screening. The MDock suite is freely available to academic users through applications at ..
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Investment Appraisal: Cost-Benefit Analysisly, we review several case studies to show what sort of information can be gained by simulation of biomedically interesting proteins, and how that may impact drug discovery, as well as a discussion of some areas in which simulation may prove more useful in the near future.
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Molecular Dynamics Simulations and Computer-Aided Drug Discovery,ly, we review several case studies to show what sort of information can be gained by simulation of biomedically interesting proteins, and how that may impact drug discovery, as well as a discussion of some areas in which simulation may prove more useful in the near future.
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Managing Quality in Public Servicesr practical approaches. This chapter summarizes basic principles and common techniques underlying ensemble docking, illustrates its use with several examples, and concludes with suggestions for future improvements.
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