computational approaches in cheminformatics and bioinformatics

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Computational Approaches In Cheminformatics And Bioinformatics

Author : Rajarshi Guha
ISBN : 9781118131428
Genre : Science
File Size : 66. 12 MB
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A breakthrough guide employing knowledge that unites cheminformatics and bioinformatics as innovation for the future Bridging the gap between cheminformatics and bioinformatics for the first time, Computational Approaches in Cheminformatics and Bioinformatics provides insight on how to blend these two sciences for progressive research benefits. It describes the development and evolution of these fields, how chemical information may be used for biological relations and vice versa, the implications of these new connections, and foreseeable developments in the future. Using algorithms and domains as workflow tools, this revolutionary text drives bioinformaticians to consider chemical structure, and similarly, encourages cheminformaticians to consider large biological systems such as protein targets and networks. Computational Approaches in Cheminformatics and Bioinformatics covers: Data sources available for modelling and prediction purposes Developments of conventional Quantitative Structure-Activity Relationships (QSAR) Computational tools for manipulating chemical and biological data Novel ways of probing the interactions between small molecules and proteins Also including insight from public (NIH), academic, and industrial sources (Novartis, Pfizer), this book offers expert knowledge to aid scientists through industry and academic study. The invaluable applications for drug discovery, cellular and molecular biology, enzymology, and metabolism make Computational Approaches in Cheminformatics and Bioinformatics the essential guidebook for evolving drug discovery research and alleviating the issue of chemical control and manipulation of various systems.

Computational Methods For Large Systems

Author : Jeffrey R. Reimers
ISBN : 9780470934722
Genre : Science
File Size : 70. 25 MB
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While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.

Machine Learning Methods For Channel Current Cheminformatics Biophysical Analysis And Bioinformatics

Author : Stephen Winters-Hilt
ISBN : UCSC:32106016064880
Genre : Computers
File Size : 69. 29 MB
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Computational Approaches To Protein Dynamics

Author : Monika Fuxreiter
ISBN : 9781482297867
Genre : Science
File Size : 76. 29 MB
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The Latest Developments on the Role of Dynamics in Protein Functions Computational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods presents modern biomolecular computational techniques that address protein flexibility/dynamics at all levels of theory. An international contingent of leading researchers in chemistry, physics, and biology show how these advanced methods provide insights into dynamic aspects of biochemical processes. A particular focus is on intrinsically disordered proteins (IDPs), which lack a well-defined three-dimensional structure and function as dynamic ensembles. The book covers a wide spectrum of dynamics, from electronic structure-based to coarse-grained techniques via multiscaling at different levels. After an introduction to dynamics and historical overview of basic methodologies, the book addresses the following issues: Is there a quantitative relationship between enzymatic catalysis and protein dynamics? Which are the functionally relevant motions of proteins? How can structural properties and partner recognition mechanisms of IDPs be simulated? How can we speed up molecular dynamics? How can we describe conformational ensembles by the synergistic effort of computations and experiments? While dynamics is now considered essential for interpreting protein action, it is not yet an integral component in establishing structure–function relationships of proteins. Helping to reshape this classical view in biochemistry, this groundbreaking book explores advances in computational methodology and contributes to the new, ensemble way of studying proteins.

Bioinformatics A Primer

Author : P. Narayanan
ISBN : 9788122416107
Genre : Bioinformatics
File Size : 38. 1 MB
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Bioinformatics Is The Bridge Between Experimental Data In Diverse Biologically Related Disciplines And Extrapolation Of Information, By Computational Analysis, About How The Systems And Processes Function. The Central Aims Are : (I) Elucidation (By Experimental Methods) Of Structural Features Of The Biological Entities (Proteins, Nucleic Acids Etc.), (Ii) Application Of Computational Tools And Approaches To Study Of Information Content, Organization, And Processing In Biological Systems, (Iii) Application Of Medical And Health Data At The Molecular Level (Biomedinformatics), Annotation Of Structural And Chemical Characteristics In Molecular And Drug Design (Cheminformatics). Thus, It Requires Trans-Disciplinary Collaboration Between Biophysicists, Drug Chemists, Molecular Biologists, Biomedical And Computer-Aided Modeling Experts.Acquisition Of High-Throughput Biological Data (E.G. From The Genomic Projects) At Fast Rate Has Ushered In Computer-Intensive Data Analysis (In Silico Analysis). But, Considerable Algorithmic Complexity Of Biological Systems Requires A Vast Of Amount Of Detailed Information (Experimental And Computational) At The Cellular And Molecular Levels For Their Complete Description. Therefore, There Is A Need For Books In This Subject With Due Emphasis On Both Experimental As Well As Computational Aspects.With These Broad Objectives In Mind, The Material Contents Of This Book Are Organized Under-Molecular Biophysics, Experimental Methods Of Structure Elucidation, Database Search, Data Mining And Analysis, Computational Methods Of Structure Prediction, And Rational Molecular/Drug Design (Molecular Engineering) And Validation-, With Easy Interface Between These Areas And Various Chapters. Ample Tables And Figures Are Intended To Facilitate The Readers An Insight To The Structure-Function Features At The Molecular Level. Exercise Modules And Bibliography For Each Chapter, And Glossary Are Aimed At Providing The Reader Wider Perception And Insight To The Subject Matter, And Scientific And Technical Terms. Index Is Provided To Help An Easy Access To The Words And Topics To The Subject Matter.

Bioinformatics Methods In Clinical Research

Author : Rune Matthiesen
ISBN : UOM:39015075696222
Genre : Science
File Size : 61. 24 MB
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Integrated bioinformatics solutions have become increasingly valuable in past years, as technological advances have allowed researchers to consider the potential of omics for clinical diagnosis, prognosis, and therapeutic purposes, and as the costs of such techniques have begun to lessen. In Bioinformatics Methods in Clinical Research, experts examine the latest developments impacting clinical omics, and describe in great detail the algorithms that are currently used in publicly available software tools. Chapters discuss statistics, algorithms, automated methods of data retrieval, and experimental consideration in genomics, transcriptomics, proteomics, and metabolomics. Composed in the highly successful Methods in Molecular BiologyTM series format, each chapter contains a brief introduction, provides practical examples illustrating methods, results, and conclusions from data mining strategies wherever possible, and includes a Notes section which shares tips on troubleshooting and avoiding known pitfalls. Informative and ground-breaking, Bioinformatics Methods in Clinical Research establishes a much-needed bridge between theory and practice, making it an indispensable resource for bioinformatics researchers.


Author : Andrzej Polanski
ISBN : 9783540241669
Genre : Computers
File Size : 60. 1 MB
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This textbook presents mathematical models in bioinformatics and describes biological problems that inspire the computer science tools used to manage the enormous data sets involved. The first part of the book covers mathematical and computational methods, with practical applications presented in the second part. The mathematical presentation avoids unnecessary formalism, while remaining clear and precise. The book closes with a thorough bibliography, reaching from classic research results to very recent findings. This volume is suited for a senior undergraduate or graduate course on bioinformatics, with a strong focus on mathematical and computer science background.

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