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Structure Based Design Of Drugs And Other Bioactive Molecules

Author: Arun K. Ghosh
Publisher: John Wiley & Sons
ISBN: 3527665234
Size: 63.10 MB
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Drug design is a complex, challenging and innovative research area. Structure-based molecular design has transformed the drug discovery approach in modern medicine. Traditionally, focus has been placed on computational, structural or synthetic methods only in isolation. This one-of-akind guide integrates all three skill sets for a complete picture of contemporary structure-based design. This practical approach provides the tools to develop a high-affinity ligand with drug-like properties for a given drug target for which a high-resolution structure exists. The authors use numerous examples of recently developed drugs to present "best practice" methods in structurebased drug design with both newcomers and practicing researchers in mind. By way of a carefully balanced mix of theoretical background and case studies from medicinal chemistry applications, readers will quickly and efficiently master the basic skills of successful drug design. This book is aimed at new and active medicinal chemists, biochemists, pharmacologists, natural product chemists and those working in drug discovery in the pharmaceutical industry. It is highly recommended as a desk reference to guide students in medicinal and chemical sciences as well as to aid researchers engaged in drug design today.

A Mathematical Approach To Protein Biophysics

Author: L. Ridgway Scott
Publisher: Springer
ISBN: 3319660322
Size: 78.27 MB
Format: PDF, Docs
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This book explores quantitative aspects of protein biophysics and attempts to delineate certain rules of molecular behavior that make atomic scale objects behave in a digital way. This book will help readers to understand how certain biological systems involving proteins function as digital information systems despite the fact that underlying processes are analog in nature. The in-depth explanation of proteins from a quantitative point of view and the variety of level of exercises (including physical experiments) at the end of each chapter will appeal to graduate and senior undergraduate students in mathematics, computer science, mechanical engineering, and physics, wanting to learn about the biophysics of proteins. L. Ridgway Scott has been Professor of Computer Science and of Mathematics at the University of Chicago since 1998, and the Louis Block Professor since 2001. He obtained a B.S. degree (Magna Cum Laude) from Tulane University in 1969 and a PhD degree in Mathematics from the Massachusetts Institute of Technology in 1973. Professor Scott has published over 130 papers and three books, extending over biophysics, parallel computing and fundamental computing aspects of structural mechanics, fluid dynamics, nuclear engineering, and computational chemistry. Ariel Fernández (born Ariel Fernández Stigliano) is an Argentinian-American physical chemist and mathematician. He obtained his Ph. D. degree in Chemical Physics from Yale University and held the Karl F. Hasselmann Endowed Chair Professorship in Bioengineering at Rice University. He is currently involved in research and entrepreneurial activities at various consultancy firms. Ariel Fernández authored three books on translational medicine and biophysics, and published 360 papers in professional journals. He holds two patents in the field of biotechnology.

In Silico Lead Discovery

Author: Maria A. Miteva
Publisher: Bentham Science Publishers
ISBN: 1608051420
Size: 62.30 MB
Format: PDF, Kindle
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Computer-aided drug design and in silico screening have contributed to the discovery of several compounds that have either reached the market or entered clinical trials. In silico Lead Discovery is a compilation of the efforts of several experts on bioinformatics and drug design in developing the latest advances of in silico approaches for lead discovery. It contains an overview of structure-based, ligand-based methods and current fragment-based methods as well as examples for successful applications of such methods in discovering new hit/lead molecules for important therapeutic targets. Treatment of receptor flexibility - which is one of the most important challenges for in silico screening today - has also been highlighted in the eBook. Biomedical scientists, biologists and chemists can find valuable information here that could help them to initiate or to complete chemical biology projects with the goal of designing new hit-to-lead molecules or chemical probes for chemogenomics projects.

Molecular Mechanics Across Chemistry

Author: Anthony K. Rappé
Publisher: University Science Books
ISBN: 9780935702774
Size: 67.79 MB
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The remarkable breadth of modern molecular mechanics is covered in this textbook, developed for an undergraduate or first-time course on molecular mechanics. With applications ranging from drug design to homogeneous transition metal catalysis, the book implements a case-study approach designed to give readers exposure to the relevance and utility of molecular mechanics, as well as the opportunity to study a particular problem and its solution in depth.

Structure Based Drug Design

Author: Pandi Veerapandian
Publisher: Routledge
ISBN: 1351413058
Size: 79.37 MB
Format: PDF, Kindle
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Introducing the most recent advances in crystallography, nuclear magnetic resonance, molecular modeling techniques, and computational combinatorial chemistry, this unique, interdisciplinary reference explains the application of three-dimensional structural information in the design of pharmaceutical drugs. Furnishing authoritative analyses by world-renowned experts, Structure-Based Drug Design discusses protein structure-based design in optimizing HIV protease inhibitors and details the biochemical, genetic, and clinical data on HIV-1 reverse transcriptase presents recent results on the high-resolution three-dimensional structure of the catalytic core domain of HIV-1 integrase as a foundation for divergent combination therapy focuses on structure-based design strategies for uncovering receptor antagonists to treat inflammatory diseases demonstrates a systematic approach to the design of inhibitory compounds in cancer treatment reviews current knowledge on the Interleukin-1 (IL-1) system and progress in the development of IL-1 modulators describes the influence of structure-based methods in designing capsid-binding inhibitors for relief of the common cold and much more!

Reviews In Computational Chemistry

Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0470126094
Size: 71.85 MB
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This series is reviewing advances in the rapidly growing and evolving field of computational chemistry. It was established to keep track of the many new developments and is therefore providing a valuable service to the scientific community.

Bioactive Conformation I

Author: Stephen V. Evans
Publisher: Springer Science & Business Media
ISBN: 3540490779
Size: 75.92 MB
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With contributions by numerous experts

Ligand Macromolecular Interactions In Drug Discovery

Author: Ana Cecília A. Roque
Publisher: Humana Press
ISBN:
Size: 66.59 MB
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Drug research has been greatly transformed by the “omics revolution” and advances in computational tools, combinatorial chemistry, and high throughput screening techniques (HTS). These implements have advanced the ability to identify target molecules that serve as points of attack for future medicines, the design and synthesis of potential lead compounds, and further characterization, screening, and assays for therapeutic efficacy and toxicity. In Ligand-Macromolecular Interactions in Drug Discovery: Methods and Protocols, experts in the field highlight the main principles and methodologies currently utilized in the study of molecular interactions between compounds, either natural or synthetic, and complementary biological targets, within the scope of drug discovery. Beginning with a historical perspective of drug research focusing on the contribution of genomics, proteomics, high-throughput methods, and computational developments in drug discovery, the book then delves into highly detailed methods on topics such as NMR spectroscopy, compound library design and synthesis, chemical and biological microarrays, and many others. Written in the highly successful Methods in Molecular BiologyTM series format, chapters include introductions to their respective subjects, lists of the necessary materials and reagents, step-by-step, readily reproducible protocols, and notes on troubleshooting and avoiding known pitfalls. Authoritative and cutting-edge, Ligand-Macromolecular Interactions in Drug Discovery: Methods and Protocols will serve as an ideal guide to scientists in academia and in industry who are striving to further our knowledge of medicines.

Comprehensive Biomaterials

Author: Paul Ducheyne
Publisher: Elsevier
ISBN: 0080552943
Size: 16.76 MB
Format: PDF, ePub, Docs
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Comprehensive Biomaterials brings together the myriad facets of biomaterials into one, major series of six edited volumes that would cover the field of biomaterials in a major, extensive fashion: Volume 1: Metallic, Ceramic and Polymeric Biomaterials Volume 2: Biologically Inspired and Biomolecular Materials Volume 3: Methods of Analysis Volume 4: Biocompatibility, Surface Engineering, and Delivery Of Drugs, Genes and Other Molecules Volume 5: Tissue and Organ Engineering Volume 6: Biomaterials and Clinical Use Experts from around the world in hundreds of related biomaterials areas have contributed to this publication, resulting in a continuum of rich information appropriate for many audiences. The work addresses the current status of nearly all biomaterials in the field, their strengths and weaknesses, their future prospects, appropriate analytical methods and testing, device applications and performance, emerging candidate materials as competitors and disruptive technologies, and strategic insights for those entering and operational in diverse biomaterials applications, research and development, regulatory management, and commercial aspects. From the outset, the goal was to review materials in the context of medical devices and tissue properties, biocompatibility and surface analysis, tissue engineering and controlled release. It was also the intent both, to focus on material properties from the perspectives of therapeutic and diagnostic use, and to address questions relevant to state-of-the-art research endeavors. Reviews the current status of nearly all biomaterials in the field by analyzing their strengths and weaknesses, performance as well as future prospects Presents appropriate analytical methods and testing procedures in addition to potential device applications Provides strategic insights for those working on diverse application areas such as R&D, regulatory management, and commercial development