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Concepts And Experimental Protocols Of Modelling And Informatics In Drug Design

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Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design Book
Author : Om Silakari,Pankaj Kumar Singh
Publisher : Academic Press
Release : 2020-11-05
ISBN : 0128205474
Language : En, Es, Fr & De

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Book Description :

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. Presents exercises with solutions to aid readers in validating their own protocol Brings a thorough interpretation of results of each exercise to help readers compare them to their own study Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study

Chemoinformatics

Chemoinformatics Book
Author : Jürgen Bajorath
Publisher : Springer Science & Business Media
Release : 2004
ISBN : 1592598021
Language : En, Es, Fr & De

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Book Description :

Well-recognized pioneers and investigators from diverse professional environments survey the key concepts in the field, describe cutting-edge methods, and provide exemplary pharmaceutical applications. The authors explain the theory behind the crucial concepts of molecular similarity and diversity, describe the challenging efforts to use chemoinformatics approaches to virtual and high-throughput screening, and illuminate the latest developments in multidimensional QSAR analysis. Other topics of interest include the use of partitioning algorithms and classification methods for analyzing large compound databases, screening sets, and virtual screening for active molecules; different approaches to target class-specific library design; and the generation of a novel class of molecular surface properties descriptors that can be readily calculated from 2D representations of molecular structures. Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery illuminates the conceptual and methodological diversity of this rapidly evolving field and offers instructive examples of cutting-edge applications in the drug discovery process. Understand the key concepts and novel methods behind chemoinformatics See cutting-edge chemoinformatic methods applied to the drug discovery process Appreciate the conceptual and methodological diversity of chemoinformatics Master the basics of machine learning, library design, and ADME modeling.

Quantitative Molecular Pharmacology and Informatics in Drug Discovery

Quantitative Molecular Pharmacology and Informatics in Drug Discovery Book
Author : Michael Lutz,Terry Kenakin
Publisher : John Wiley & Sons
Release : 2000-01-10
ISBN : 9780471988618
Language : En, Es, Fr & De

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Book Description :

Quantitative Molecular Pharmacology and Informatics in Drug Discovery Michael Lutz, Section Head, Cheminformatics Group and Terry Kenakin, Principal Research Scientist, Glaxo Wellcome Research and Development, Research Triangle Park, NC, USA Quantitative Molecular Pharmacology and Informatics in Drug Discovery combines pharmacology, genetics and statistics to provide a complete guide to the modern drug discovery process. The book discusses the pharmacology of drug testing and provides a detailed description of the statistical methods used to analyze the resulting data. Application of genetic and genomic tools for identification of biological targets is reviewed in the context of drug discovery projects. Covering both the theoretical principles upon which the techniques are based and the practicalities of drug discovery, this informative guide. * outlines in step-by-step detail the advantages and disadvantages of each technology and approach and links these to the type of chemical target being sought after in the drug discovery process; and, * provides excellent demonstrations of how to use powerful pharmacological and statistical tools to optimize high-throughput screening assays. Written by two internationally known and well-regarded experts, this book is an essential reference for research and development scientists working in the pharmaceutical and biotechnology industries. It will also be useful for postgraduates studying pharmacology and applied statistics.

Chemoinformatics Approaches to Virtual Screening

Chemoinformatics Approaches to Virtual Screening Book
Author : Alexandre Varnek,Alexander Tropsha
Publisher : Unknown
Release : 2008
ISBN : 9781847558879
Language : En, Es, Fr & De

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Book Description :

Chemoinformatics is broadly a scientific discipline encompassing the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. It is distinct from other computational molecular modeling approaches in that it uses unique representations of chemical structures in the form of multiple chemical descriptors; has its own metrics for defining similarity and diversity of chemical compound libraries; and applies a wide array of statistical, data mining and machine learning techniques to very large collections of chemical compounds in order to establish robust relationships between chemical structure and its physical or biological properties. Chemoinformatics addresses a broad range of problems in chemistry and biology; however, the most commonly known applications of chemoinformatics approaches have been arguably in the area of drug discovery where chemoinformatics tools have played a central role in the analysis and interpretation of structure-property data collected by the means of modern high throughput screening.Early stages in modern drug discovery often involved screening small molecules for their effects on a selected protein target or a model of a biological pathway. In the past fifteen years, innovative technologies that enable rapid synthesis and high throughput screening of large libraries of compounds have been adopted in almost all major pharmaceutical and biotech companies. As a result, there has been a huge increase in the number of compounds available on a routine basis to quickly screen for novel drug candidates against new targets/pathways. In contrast, such technologies have rarely become available to the academic research community, thus limiting its ability to conduct large scale chemical genetics or chemical genomics research. However, the landscape of publicly available experimental data collection methods for chemoinformatics has changed dramatically in very recent years. The term virtual screening is commonly associated with methodologies that rely on the explicit knowledge of three-dimensional structure of the target protein to identify potential bioactive compounds.Traditional docking protocols and scoring functions rely on explicitly defined three dimensional coordinates and standard definitions of atom types of both receptors and ligands. Albeit reasonably accurate in many cases, conventional structure based virtual screening approaches are relatively computationally inefficient, which has precluded them from screening really large compound collections. Significant progress has been achieved over many years of research in developing many structure based virtual screening approaches. This book is the first monograph that summarizes innovative applications of efficient chemoinformatics approaches towards the goal of screening large chemical libraries. The focus on virtual screening expands chemoinformatics beyond its traditional boundaries as a synthetic and data-analytical area of research towards its recognition as a predictive and decision support scientific discipline.The approaches discussed by the contributors to the monograph rely on chemoinformatics concepts such as: -representation of molecules using multiple descriptors of chemical structures -advanced chemical similarity calculations in multidimensional descriptor spaces -the use of advanced machine learning and data mining approaches for building quantitative and predictive structure activity models -the use of chemoinformatics methodologies for the analysis of drug-likeness and property prediction -the emerging trend on combining chemoinformatics and bioinformatics concepts in structure based drug discovery The chapters of the book are organized in a logical flow that a typical chemoinformatics project would follow - from structure representation and comparison to data analysis and model building to applications of structure-property relationship models for hit identification and chemical library design. It opens with the overview of modern methods of compounds library design, followed by a chapter devoted to molecular similarity analysis. Four sections describe virtual screening based on the using of molecular fragments, 2D pharmacophores and 3D pharmacophores.Application of fuzzy pharmacophores for libraries design is the subject of the next chapter followed by a chapter dealing with QSAR studies based on local molecular parameters. Probabilistic approaches based on 2D descriptors in assessment of biological activities are also described with an overview of the modern methods and software for ADME prediction. The book ends with a chapter describing the new approach of coding the receptor binding sites and their respective ligands in multidimensional chemical descriptor space that affords an interesting and efficient alternative to traditional docking and screening techniques. Ligand-based approaches, which are in the focus of this work, are more computationally efficient compared to structure-based virtual screening and there are very few books related to modern developments in this field. The focus on extending the experiences accumulated in traditional areas of chemoinformatics research such as Quantitative Structure Activity Relationships (QSAR) or chemical similarity searching towards virtual screening make the theme of this monograph essential reading for researchers in the area of computer-aided drug discovery.However, due to its generic data-analytical focus there will be a growing application of chemoinformatics approaches in multiple areas of chemical and biological research such as synthesis planning, nanotechnology, proteomics, physical and analytical chemistry and chemical genomics.

Biomarkers in Drug Development

Biomarkers in Drug Development Book
Author : Michael R. Bleavins,Claudio Carini,Mallé Jurima-Romet,Ramin Rahbari
Publisher : John Wiley & Sons
Release : 2011-09-20
ISBN : 1118210425
Language : En, Es, Fr & De

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Book Description :

Discover how biomarkers can boost the success rate of drugdevelopment efforts As pharmaceutical companies struggle to improve the success rateand cost-effectiveness of the drug development process, biomarkershave emerged as a valuable tool. This book synthesizes and reviewsthe latest efforts to identify, develop, and integrate biomarkersas a key strategy in translational medicine and the drugdevelopment process. Filled with case studies, the bookdemonstrates how biomarkers can improve drug development timelines,lower costs, facilitate better compound selection, reducelate-stage attrition, and open the door to personalizedmedicine. Biomarkers in Drug Development is divided into eightparts: Part One offers an overview of biomarkers and their role in drugdevelopment. Part Two highlights important technologies to help researchersidentify new biomarkers. Part Three examines the characterization and validation processfor both drugs and diagnostics, and provides practical advice onappropriate statistical methods to ensure that biomarkers fulfilltheir intended purpose. Parts Four through Six examine the application of biomarkers indiscovery, preclinical safety assessment, clinical trials, andtranslational medicine. Part Seven focuses on lessons learned and the practical aspectsof implementing biomarkers in drug development programs. Part Eight explores future trends and issues, including dataintegration, personalized medicine, and ethical concerns. Each of the thirty-eight chapters was contributed by one or moreleading experts, including scientists from biotechnology andpharmaceutical firms, academia, and the U.S. Food and DrugAdministration. Their contributions offer pharmaceutical andclinical researchers the most up-to-date understanding of thestrategies used for and applications of biomarkers in drugdevelopment.

Chemoinformatics in Drug Discovery

Chemoinformatics in Drug Discovery Book
Author : Tudor I. Oprea
Publisher : John Wiley & Sons
Release : 2006-03-06
ISBN : 3527604200
Language : En, Es, Fr & De

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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.

Chemoinformatics Approaches to Structure and Ligand Based Drug Design

Chemoinformatics Approaches to Structure  and Ligand Based Drug Design Book
Author : Adriano D. Andricopulo,Leonardo L. G. Ferreira
Publisher : Frontiers Media SA
Release : 2019-02-05
ISBN : 2889457443
Language : En, Es, Fr & De

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Book Description :

Chemoinformatics is paramount to current drug discovery. Structure- and ligand-based drug design strategies have been used to uncover hidden patterns in large amounts of data, and to disclose the molecular aspects underlying ligand-receptor interactions. This Research Topic aims to share with a broad audience the most recent trends in the use of chemoinformatics in drug design. To that end, experts in all areas of drug discovery have made their knowledge available through a series of articles that report state-of-the-art approaches. Readers are provided with outstanding contributions focusing on a wide variety of topics which will be of great value to those interested in the many different and exciting facets of drug design.

Clinical Research Informatics

Clinical Research Informatics Book
Author : Rachel L. Richesson,James E. Andrews
Publisher : Springer
Release : 2019-02-07
ISBN : 3319987798
Language : En, Es, Fr & De

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Book Description :

This extensively revised new edition comprehensively reviews the rise of clinical research informatics (CRI). It enables the reader to develop a thorough understanding of how CRI has developed and the evolving challenges facing the biomedical informatician in the modern clinical research environment. Emphasis is placed on the changing role of the consumer, and the need to merge clinical care delivery and research as part of a changing paradigm in global healthcare delivery. Clinical Research Informatics presents a detailed review of using informatics in the continually evolving clinical research environment. It represents a valuable textbook reference for all students and practising healthcare informaticians looking to learn and expand their understanding of this fast-moving and increasingly important discipline.

Foodinformatics

Foodinformatics Book
Author : Karina Martinez-Mayorga,José Luis Medina-Franco
Publisher : Springer
Release : 2014-11-21
ISBN : 3319102265
Language : En, Es, Fr & De

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Book Description :

The explosion in the generation of information parallels the explosion of computational resources. The use of computers to collect, store and manipulate chemical information is at the heart of chemoinformatics. These methodologies, whose main target thus far has been the pharmaceutical field, are general and can be applied to other types of chemical data sets, such as those containing food chemicals. While the use of chemical information methodologies to address food-related challenges is still in its infancy, interest is growing and will continue to do so as the methods prove useful, particularly for providing practical solutions to food industry challenges. Foodinformatics gives an overview of basic concepts, applications, tools and perspectives of the emerging field of foodinformatics. The book is an important addition to the literature and will be of interest of food chemists, nutritionists, informaticians and scientists of related fields. About the Editors Karina Martínez-Mayorga, Instituto de Química, UNAM, Mexico City, México and Torrey Pines Institute for Molecular Studies, Port St. Lucie, FL, USA José Luis Medina-Franco, Instituto de Química, UNAM, México City, México, and Torrey Pines Institute for Molecular Studies, Port St. Lucie, FL, USA

Chemoinformatics Approaches to Virtual Screening

Chemoinformatics Approaches to Virtual Screening Book
Author : Alexandre Varnek,Alex Tropsha
Publisher : Royal Society of Chemistry
Release : 2008
ISBN : 0854041443
Language : En, Es, Fr & De

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Book Description :

Chemoinformatics is broadly a scientific discipline encompassing the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. It is distinct from other computational molecular modeling approaches in that it uses unique representations of chemical structures in the form of multiple chemical descriptors; has its own metrics for defining similarity and diversity of chemical compound libraries; and applies a wide array of statistical, data mining and machine learning techniques to very large collections of chemical compounds in order to establish robust relationships between chemical structure and its physical or biological properties. Chemoinformatics addresses a broad range of problems in chemistry and biology; however, the most commonly known applications of chemoinformatics approaches have been arguably in the area of drug discovery where chemoinformatics tools have played a central role in the analysis and interpretation of structure-property data collected by the means of modern high throughput screening. Early stages in modern drug discovery often involved screening small molecules for their effects on a selected protein target or a model of a biological pathway. In the past fifteen years, innovative technologies that enable rapid synthesis and high throughput screening of large libraries of compounds have been adopted in almost all major pharmaceutical and biotech companies. As a result, there has been a huge increase in the number of compounds available on a routine basis to quickly screen for novel drug candidates against new targets/pathways. In contrast, such technologies have rarely become available to the academic research community, thus limiting its ability to conduct large scale chemical genetics or chemical genomics research. However, the landscape of publicly available experimental data collection methods for chemoinformatics has changed dramatically in very recent years. The term "virtual screening" is commonly associated with methodologies that rely on the explicit knowledge of three-dimensional structure of the target protein to identify potential bioactive compounds. Traditional docking protocols and scoring functions rely on explicitly defined three dimensional coordinates and standard definitions of atom types of both receptors and ligands. Albeit reasonably accurate in many cases, conventional structure based virtual screening approaches are relatively computationally inefficient, which has precluded them from screening really large compound collections. Significant progress has been achieved over many years of research in developing many structure based virtual screening approaches. This book is the first monograph that summarizes innovative applications of efficient chemoinformatics approaches towards the goal of screening large chemical libraries. The focus on virtual screening expands chemoinformatics beyond its traditional boundaries as a synthetic and data-analytical area of research towards its recognition as a predictive and decision support scientific discipline. The approaches discussed by the contributors to the monograph rely on chemoinformatics concepts such as: -representation of molecules using multiple descriptors of chemical structures -advanced chemical similarity calculations in multidimensional descriptor spaces -the use of advanced machine learning and data mining approaches for building quantitative and predictive structure activity models -the use of chemoinformatics methodologies for the analysis of drug-likeness and property prediction -the emerging trend on combining chemoinformatics and bioinformatics concepts in structure based drug discovery The chapters of the book are organized in a logical flow that a typical chemoinformatics project would follow - from structure representation and comparison to data analysis and model building to applications of structure-property relationship models for hit identification and chemical library design. It opens with the overview of modern methods of compounds library design, followed by a chapter devoted to molecular similarity analysis. Four sections describe virtual screening based on the using of molecular fragments, 2D pharmacophores and 3D pharmacophores. Application of fuzzy pharmacophores for libraries design is the subject of the next chapter followed by a chapter dealing with QSAR studies based on local molecular parameters. Probabilistic approaches based on 2D descriptors in assessment of biological activities are also described with an overview of the modern methods and software for ADME prediction. The book ends with a chapter describing the new approach of coding the receptor binding sites and their respective ligands in multidimensional chemical descriptor space that affords an interesting and efficient alternative to traditional docking and screening techniques. Ligand-based approaches, which are in the focus of this work, are more computationally efficient compared to structure-based virtual screening and there are very few books related to modern developments in this field. The focus on extending the experiences accumulated in traditional areas of chemoinformatics research such as Quantitative Structure Activity Relationships (QSAR) or chemical similarity searching towards virtual screening make the theme of this monograph essential reading for researchers in the area of computer-aided drug discovery. However, due to its generic data-analytical focus there will be a growing application of chemoinformatics approaches in multiple areas of chemical and biological research such as synthesis planning, nanotechnology, proteomics, physical and analytical chemistry and chemical genomics.

Handbook of LC MS Bioanalysis

Handbook of LC MS Bioanalysis Book
Author : Wenkui Li,Jie Zhang,Francis L. S. Tse
Publisher : John Wiley & Sons
Release : 2013-09-03
ISBN : 111867135X
Language : En, Es, Fr & De

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Book Description :

Consolidates the information LC-MS bioanalytical scientistsneed to analyze small molecules and macromolecules The field of bioanalysis has advanced rapidly, propelled by newapproaches for developing bioanalytical methods, new liquidchromatographic (LC) techniques, and new mass spectrometric (MS)instruments. Moreover, there are a host of guidelines andregulations designed to ensure the quality of bioanalyticalresults. Presenting the best practices, experimental protocols, and thelatest understanding of regulations, this book offers acomprehensive review of LC-MS bioanalysis of small molecules andmacromolecules. It not only addresses the needs of bioanalyticalscientists working on routine projects, but also explores advancedand emerging technologies such as high-resolution mass spectrometryand dried blood spot microsampling. Handbook of LC-MS Bioanalysis features contributions froman international team of leading bioanalytical scientists. Theircontributions reflect a review of the latest findings, practices,and regulations as well as their own firsthand analyticallaboratory experience. The book thoroughly examines: Fundamentals of LC-MS bioanalysis in drug discovery, drugdevelopment, and therapeutic drug monitoring The current understanding of regulations governing LC-MSbioanalysis Best practices and detailed technical instructions for LC-MSbioanalysis method development, validation, and stabilityassessment of analyte(s) of interest Experimental guidelines and protocols for quantitative LC-MSbioanalysis of challenging molecules, including pro-drugs, acylglucuronides, N-oxides, reactive compounds, and photosensitive andautooxidative compounds With its focus on current bioanalytical practice, Handbook ofLC-MS Bioanalysis enables bioanalytical scientists to developand validate robust LC-MS assay methods, all in compliance withcurrent regulations and standards.

Systems Medicine

Systems Medicine Book
Author : Anonim
Publisher : Academic Press
Release : 2020-08-24
ISBN : 0128160780
Language : En, Es, Fr & De

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Book Description :

Technological advances in generated molecular and cell biological data are transforming biomedical research. Sequencing, multi-omics and imaging technologies are likely to have deep impact on the future of medical practice. In parallel to technological developments, methodologies to gather, integrate, visualize and analyze heterogeneous and large-scale data sets are needed to develop new approaches for diagnosis, prognosis and therapy. Systems Medicine: Integrative, Qualitative and Computational Approaches is an innovative, interdisciplinary and integrative approach that extends the concept of systems biology and the unprecedented insights that computational methods and mathematical modeling offer of the interactions and network behavior of complex biological systems, to novel clinically relevant applications for the design of more successful prognostic, diagnostic and therapeutic approaches. This 3 volume work features 132 entries from renowned experts in the fields and covers the tools, methods, algorithms and data analysis workflows used for integrating and analyzing multi-dimensional data routinely generated in clinical settings with the aim of providing medical practitioners with robust clinical decision support systems. Importantly the work delves into the applications of systems medicine in areas such as tumor systems biology, metabolic and cardiovascular diseases as well as immunology and infectious diseases amongst others. This is a fundamental resource for biomedical students and researchers as well as medical practitioners who need to need to adopt advances in computational tools and methods into the clinical practice. Encyclopedic coverage: ‘one-stop’ resource for access to information written by world-leading scholars in the field of Systems Biology and Systems Medicine, with easy cross-referencing of related articles to promote understanding and further research Authoritative: the whole work is authored and edited by recognized experts in the field, with a range of different expertise, ensuring a high quality standard Digitally innovative: Hyperlinked references and further readings, cross-references and diagrams/images will allow readers to easily navigate a wealth of information

Chemoinformatics

Chemoinformatics Book
Author : Thomas Engel,Johann Gasteiger
Publisher : John Wiley & Sons
Release : 2018-05-18
ISBN : 3527693785
Language : En, Es, Fr & De

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Book Description :

This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics. The textbook offers a very clear and didactical structure, starting from the basics and the theory, before going on to provide an overview of the methods. Learning is now even easier thanks to exercises at the end of each section or chapter. Software tools are explained in detail, so that the students not only learn the necessary theoretical background, but also how to use the different software packages available. The wide range of applications is presented in the corresponding book Applied Chemoinformatics - Achievements and Future Opportunities (ISBN 9783527342013). For Master and PhD students in chemistry, biochemistry and computer science, as well as providing an excellent introduction for other newcomers to the field.

Ubiquitous Health and Medical Informatics The Ubiquity 2 0 Trend and Beyond

Ubiquitous Health and Medical Informatics  The Ubiquity 2 0 Trend and Beyond Book
Author : Mohammed, Sabah,Fiaidhi, Jinan
Publisher : IGI Global
Release : 2010-04-30
ISBN : 1615207783
Language : En, Es, Fr & De

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Book Description :

"This book is specific to the field of medical informatics and ubiquitous health care and highlights the use of new trends based on the new initiatives of Web 2.0"--Provided by publisher.

Encyclopedia of Bioinformatics and Computational Biology

Encyclopedia of Bioinformatics and Computational Biology Book
Author : Anonim
Publisher : Elsevier
Release : 2018-08-21
ISBN : 0128114320
Language : En, Es, Fr & De

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Book Description :

Encyclopedia of Bioinformatics and Computational Biology: ABC of Bioinformatics combines elements of computer science, information technology, mathematics, statistics and biotechnology, providing the methodology and in silico solutions to mine biological data and processes. The book covers Theory, Topics and Applications, with a special focus on Integrative –omics and Systems Biology. The theoretical, methodological underpinnings of BCB, including phylogeny are covered, as are more current areas of focus, such as translational bioinformatics, cheminformatics, and environmental informatics. Finally, Applications provide guidance for commonly asked questions. This major reference work spans basic and cutting-edge methodologies authored by leaders in the field, providing an invaluable resource for students, scientists, professionals in research institutes, and a broad swath of researchers in biotechnology and the biomedical and pharmaceutical industries. Brings together information from computer science, information technology, mathematics, statistics and biotechnology Written and reviewed by leading experts in the field, providing a unique and authoritative resource Focuses on the main theoretical and methodological concepts before expanding on specific topics and applications Includes interactive images, multimedia tools and crosslinking to further resources and databases

Fragment Based Drug Design

Fragment Based Drug Design Book
Author : Anonim
Publisher : Academic Press
Release : 2011-02-28
ISBN : 0123812755
Language : En, Es, Fr & De

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Book Description :

There are numerous excellent reviews on fragment-based drug discovery (FBDD), but there are to date no hand-holding guides or protocols with which one can embark on this orthogonal approach to complement traditional high throughput screening methodologies. This Methods in Enzymology volume offers the tools, practical approaches, and hit-to-lead examples on how to conduct FBDD screens. The chapters in this volume cover methods that have proven to be successful in generating leads from fragments, including chapters on how to apply computational techniques, nuclear magnetic resonance, surface plasma resonance, thermal shift and binding assays, protein crystallography, and medicinal chemistry in FBDD. Also elaborated by experienced researchers in FBDD are sample preparations of fragments, proteins, and GPCR as well as examples of how to generate leads from hits. Offers the tools, practical approaches, and hit-to-lead examples on how to conduct FBDD screens The chapters in this volume cover methods that have proven to be successful in generating leads from fragments, including chapters on how to apply computational techniques, nuclear magnetic resonance, surface plasma resonance, thermal shift and binding assays, protein crystallography, and medicinal chemistry in FBDD

Mathematical Modelling of Gas Phase Complex Reaction Systems Pyrolysis and Combustion

Mathematical Modelling of Gas Phase Complex Reaction Systems  Pyrolysis and Combustion Book
Author : Anonim
Publisher : Elsevier
Release : 2019-06-06
ISBN : 0444640886
Language : En, Es, Fr & De

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Book Description :

Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion, Volume 45, gives an overview of the different steps involved in the development and application of detailed kinetic mechanisms, mainly relating to pyrolysis and combustion processes. The book is divided into two parts that cover the chemistry and kinetic models and then the numerical and statistical methods. It offers a comprehensive coverage of the theory and tools needed, along with the steps necessary for practical and industrial applications. Details thermochemical properties and "ab initio" calculations of elementary reaction rates Details kinetic mechanisms of pyrolysis and combustion processes Explains experimental data for improving reaction models and for kinetic mechanisms assessment Describes surrogate fuels and molecular reconstruction of hydrocarbon liquid mixtures Describes pollutant formation in combustion systems Solves and validates the kinetic mechanisms using numerical and statistical methods Outlines optimal design of industrial burners and optimization and dynamic control of pyrolysis furnaces Outlines large eddy simulation of turbulent reacting flows

Comprehensive Biomedical Physics

Comprehensive Biomedical Physics Book
Author : Anonim
Publisher : Newnes
Release : 2014-07-25
ISBN : 0444536337
Language : En, Es, Fr & De

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Book Description :

Comprehensive Biomedical Physics is a new reference work that provides the first point of entry to the literature for all scientists interested in biomedical physics. It is of particularly use for graduate and postgraduate students in the areas of medical biophysics. This Work is indispensable to all serious readers in this interdisciplinary area where physics is applied in medicine and biology. Written by leading scientists who have evaluated and summarized the most important methods, principles, technologies and data within the field, Comprehensive Biomedical Physics is a vital addition to the reference libraries of those working within the areas of medical imaging, radiation sources, detectors, biology, safety and therapy, physiology, and pharmacology as well as in the treatment of different clinical conditions and bioinformatics. This Work will be valuable to students working in all aspect of medical biophysics, including medical imaging and biomedical radiation science and therapy, physiology, pharmacology and treatment of clinical conditions and bioinformatics. The most comprehensive work on biomedical physics ever published Covers one of the fastest growing areas in the physical sciences, including interdisciplinary areas ranging from advanced nuclear physics and quantum mechanics through mathematics to molecular biology and medicine Contains 1800 illustrations, all in full color

Chemogenomics

Chemogenomics Book
Author : Edgar Jacoby
Publisher : Humana
Release : 2009-09-17
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

The establishment, analysis, prediction, and expansion of a comprehensive ligand-target Structure-Activity Relationship (SAR) in the post-genomic era presents a key research challenge for this century. In Chemogenomics: Methods and Applications, experts from academia and industry explore cutting-edge in vitro and in silico approaches available today and outline the relevant aspects of chemistry, biology, and molecular informatics which are the cornerstones of chemogenomics, thus combining introductory concepts with detailed methods and protocols. Covering topics such as target family-oriented compound library design, drug discovery targeting the purinome and co-factor binding sites, as well as the pocketome engine and molecular interaction field approaches, the book emphasizes systemization as an advantage to furthering the difficult science of drug discovery. As a volume in the highly successful Methods in Molecular BiologyTM series format, this work provides the kind of detailed description and implementation advice that is crucial for getting optimal results. Authoritative and practical, Chemogenomics: Methods and Applications presents content which will be of enormous value to those striving for the discovery of new and better therapies for diseases.

Structural Biology in Drug Discovery

Structural Biology in Drug Discovery Book
Author : Jean-Paul Renaud
Publisher : John Wiley & Sons
Release : 2020-02-05
ISBN : 1118681010
Language : En, Es, Fr & De

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Book Description :

With the most comprehensive and up-to-date overview of structure-based drug discovery and using experimental and computational approaches, this book covers principles, methods, applications, and emerging paradigms of structural biology as a tool for more efficient drug development. Presents the benefits, limitations, and potentiality of novel techniques in the field, like complex crystallization, X-ray diffraction, NMR, mass spectrometry, and computational chemistry Assesses macromolecular structures with experimental, analytical, and therapeutic approaches to reveal a successful, multidisciplinary perspective to drug development Includes detailed chapters on concepts, like protein dynamics, structure-based chemogenomics and polypharmacology, and fragment-based drug design Illustrates advances in biomolecular targeting using case studies and emerging examples: epigenetic proteins, HCV inhibitors, HIV-1 inhibitors, ribosomes, and antibodies