a practical guide to rational drug design

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A Practical Guide To Rational Drug Design

Author : Sun Hongmao
ISBN : 9780081001059
Genre : Medical
File Size : 87. 49 MB
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This book is not going to be an exhaustive survey covering all aspects of rational drug design. Instead, it is going to provide critical know-how through real-world examples. Relevant case studies will be presented and analyzed to illustrate the following: how to optimize a lead compound whether one has high or low levels of structural information; how to derive hits from competitors’ active compounds or from natural ligands of the targets; how to springboard from competitors’ SAR knowledge in lead optimization; how to design a ligand to interfere with protein-protein interactions by correctly examining the PPI interface; how to circumvent IP blockage using data mining; how to construct and fully utilize a knowledge-based molecular descriptor system; how to build a reliable QSAR model by focusing on data quality and proper selection of molecular descriptors and statistical approaches. A Practical Guide to Rational Drug Design focuses on computational drug design, with only basic coverage of biology and chemistry issues, such as assay design, target validation and synthetic routes. Discusses various tactics applicable to daily drug design Readers can download the materials used in the book, including structures, scripts, raw data, protocols, and codes, making this book suitable resource for short courses or workshops Offers a unique viewpoint on drug discovery research due to the author’s cross-discipline education background Explores the author’s rich experiences in both pharmaceutical and academic settings

Free Energy Calculations In Rational Drug Design

Author : M. Rami Reddy
ISBN : 0306466767
Genre : Mathematics
File Size : 22. 53 MB
Format : PDF
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Free energy calculations represent the most accurate computational method available for predicting enzyme inhibitor binding affinities. Advances in computer power in the 1990s enabled the practical application of these calculations in rationale drug design. This book represents the first comprehensive review of this growing area of research and covers the basic theory underlying the method, numerous state of the art strategies designed to improve throughput and dozen examples wherein free energy calculations were used to design and evaluate potential drug candidates.

The Search For Rational Drug Control

Author : Franklin E. Zimring
ISBN : 0521558824
Genre : Political Science
File Size : 84. 3 MB
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This book presents a comprehensive examination of the drug control policy process in the United States. How are policy choices identified, debated and selected? How are the consequences of governmental policy measured and evaluated? How, if at all, do we learn from our mistakes? Zimring and Hawkins present different ways of understanding American drug policy and provide a foundation for an improved policy process. They argue that protection of children and youth should shape policy toward illicit crime, with attention to the fact that youth protection objectives may limit the effectiveness of some drug controls.

A Practical Guide To Cancer Systems Biology

Author : Juan Hsueh-fen
ISBN : 9789813229167
Genre : Medical
File Size : 72. 28 MB
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Systems biology combines computational and experimental approaches to analyze complex biological systems and focuses on understanding functional activities from a systems-wide perspective. It provides an iterative process of experimental measurements, data analysis, and computational simulation to model biological behavior. This book provides explained protocols for high-throughput experiments and computational analysis procedures central to cancer systems biology research and education. Readers will learn how to generate and analyze high-throughput data, therapeutic target protein structure modeling and docking simulation for drug discovery. This is the first practical guide for students and scientists who wish to become systems biologists or utilize the approach for cancer research. Contents: Introduction to Cancer Systems Biology (Hsueh-Fen Juan and Hsuan-Cheng Huang)Transcriptome Analysis: Library Construction (Hsin-Yi Chang and Hsueh-Fen Juan)Quantitative Proteome: The Isobaric Tags for Relative and Absolute Quantitation (iTRAQ) (Yi-Hsuan Wu and Hsueh-Fen Juan)Phosphoproteome: Sample Preparation (Chia-Wei Hu and Hsueh-Fen Juan)Transcriptomic Data Analysis: RNA-Seq Analysis Using Galaxy (Chia-Lang Hsu and Chantal Hoi Yin Cheung)Proteomic Data Analysis: Functional Enrichment (Hsin-Yi Chang and Hsueh-Fen Juan)Phosphorylation Data Analysis (Chia-Lang Hsu and Wei-Hsuan Wang)Pathway and Network Analysis (Chen-Tsung Huang and Hsueh-Fen Juan)Dynamic Modeling (Yu-Chao Wang)Protein Structure Modeling (Chia-Hsien Lee and Hsueh-Fen Juan)Docking Simulation (Chia-Hsien Lee and Hsueh-Fen Juan) Readership: Graduate students and researchers entering the cancer systems biology field. Keywords: Systems Biology;Transcriptomics;Proteomics;Network Biology;Dynamic Modeling;Protein Structure Modeling;Docking Simulation;BioinformaticsReview: Key Features: Written by two active researchers in the fieldCovers both experimental and computational areas in cancer systems biologyStep-by-step instructions help beginners who are interested in creating biological data and analyzing the data by themselvesReaders will gain the skills to generate and analyze omics data and discover potential therapeutic targets and drug candidates

Computational Chemistry

Author : David Young
ISBN : 9780471458432
Genre : Science
File Size : 28. 61 MB
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A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry. Focuses on when and how to apply different computational techniques. Addresses computational chemistry connections to biochemical systems and polymers. Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques. Describes how the choice of methods of software affects requirements for computer memory and processing time.

A Practical Guide To Scientific Data Analysis

Author : David J. Livingstone
ISBN : 9780470684818
Genre : Science
File Size : 20. 62 MB
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Inspired by the author's need for practical guidance in the processes of data analysis, A Practical Guide to Scientific Data Analysis has been written as a statistical companion for the working scientist. This handbook of data analysis with worked examples focuses on the application of mathematical and statistical techniques and the interpretation of their results. Covering the most common statistical methods for examining and exploring relationships in data, the text includes extensive examples from a variety of scientific disciplines. The chapters are organised logically, from planning an experiment, through examining and displaying the data, to constructing quantitative models. Each chapter is intended to stand alone so that casual users can refer to the section that is most appropriate to their problem. Written by a highly qualified and internationally respected author this text: Presents statistics for the non-statistician Explains a variety of methods to extract information from data Describes the application of statistical methods to the design of “performance chemicals” Emphasises the application of statistical techniques and the interpretation of their results Of practical use to chemists, biochemists, pharmacists, biologists and researchers from many other scientific disciplines in both industry and academia.

Development Of Innovative Drugs Via Modeling With Matlab

Author : Ronald Gieschke
ISBN : 9783642397653
Genre : Medical
File Size : 87. 14 MB
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The development of innovative drugs is becoming more difficult while relying on empirical approaches. This inspired all major pharmaceutical companies to pursue alternative model-based paradigms. The key question is: How to find innovative compounds and, subsequently, appropriate dosage regimens? Written from the industry perspective and based on many years of experience, this book offers: - Concepts for creation of drug-disease models, introduced and supplemented with extensive MATLAB programs - Guidance for exploration and modification of these programs to enhance the understanding of key principles - Usage of differential equations to pharmacokinetic, pharmacodynamic and (patho-) physiologic problems thereby acknowledging their dynamic nature - A range of topics from single exponential decay to adaptive dosing, from single subject exploration to clinical trial simulation, and from empirical to mechanistic disease modeling. Students with an undergraduate mathematical background or equivalent education, interest in life sciences and skills in a high-level programming language such as MATLAB, are encouraged to engage in model-based pharmaceutical research and development.

Chemical And Structural Approaches To Rational Drug Design

Author : David B. Weiner
ISBN : 0849378184
Genre : Medical
File Size : 20. 62 MB
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This book is the first to provide both a broad overview of the current methodologies being applied to drug design and in-depth analyses of progress in specific fields. It details state-of-the-art approaches to pharmaceutical development currently used by some of the world's foremost laboratories. The book features contributors from a variety of fields, new techniques, previously unpublished data, and extensive reference lists.

A Practical Guide To Combinatorial Chemistry

Author : Anthony W. Czarnik
ISBN : STANFORD:36105020180001
Genre : Medical
File Size : 37. 77 MB
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Combinatorial chemistry is the ability to simultaneously synthesize vast numbers of diverse compounds. Its techniques have revolutionized the drug discovery process, and are widely used throughout the biotechnology community. Aimed at a wide audience, this text is a down-to-earth introductionto small molecule combinatorial chemistry. It uses a tutorial approach to provide a detailed survey of solid-phase peptide synthesis and solution-phase synthesis. It also reviews current automated approaches and equipment for both solid- and solution-phase library synthesis.

Rational Drug Design

Author : Abby L. Parrill
ISBN : UOM:39015042766082
Genre : Medical
File Size : 55. 1 MB
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This book is an overview of current progress in drug design, applications of drug design, and new methodologies. It focuses on energetics of drug interactions with solvents and biomolecules, applications of traditional drug design methods, and related evolutionary algorithms. The volume concludes with a survey of recent successes and failures and describes outlooks for the future.

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