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 : 48. 31 MB
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A breakthrough guide employing knowledge that unitescheminformatics and bioinformatics as innovation for the future Bridging the gap between cheminformatics and bioinformatics forthe first time, Computational Approaches in Cheminformatics andBioinformatics provides insight on how to blend these two sciencesfor progressive research benefits. It describes the development andevolution of these fields, how chemical information may be used forbiological relations and vice versa, the implications of these newconnections, and foreseeable developments in the future. Using algorithms and domains as workflow tools, thisrevolutionary text drives bioinformaticians to consider chemicalstructure, and similarly, encourages cheminformaticians to considerlarge biological systems such as protein targets and networks. Computational Approaches in Cheminformatics and Bioinformaticscovers: Data sources available for modelling and prediction purposes Developments of conventional Quantitative Structure-ActivityRelationships (QSAR) Computational tools for manipulating chemical and biologicaldata Novel ways of probing the interactions between small moleculesand proteins Also including insight from public (NIH), academic, andindustrial sources (Novartis, Pfizer), this book offers expertknowledge to aid scientists through industry and academic study.The invaluable applications for drug discovery, cellular andmolecular biology, enzymology, and metabolism make ComputationalApproaches in Cheminformatics and Bioinformatics the essentialguidebook for evolving drug discovery research and alleviating theissue of chemical control and manipulation of various systems.

Chemoinformatics And Advanced Machine Learning Perspectives Complex Computational Methods And Collaborative Techniques

Author : Lodhi, Huma
ISBN : 9781615209125
Genre : Computers
File Size : 22. 31 MB
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"This book is a timely compendium of key elements that are crucial for the study of machine learning in chemoinformatics, giving an overview of current research in machine learning and their applications to chemoinformatics tasks"--Provided by publisher.

Applied Chemoinformatics

Author : Thomas Engel
ISBN : 9783527806522
Genre : Science
File Size : 36. 91 MB
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Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.

Annual Reports In Computational Chemistry

Author : Ralph A. Wheeler
ISBN : 0080932789
Genre : Science
File Size : 31. 68 MB
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Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a "must" for researchers and students wishing to stay up-to-date on current developments in computational chemistry. * Broad coverage of computational chemistry and up-to-date information * Topics covered include bioinformatics, drug discovery, protein NMR, simulation methodologies, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Advanced Computational Approaches To Biomedical Engineering

Author : Punam K. Saha
ISBN : 9783642415395
Genre : Computers
File Size : 69. 72 MB
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There has been rapid growth in biomedical engineering in recent decades, given advancements in medical imaging and physiological modelling and sensing systems, coupled with immense growth in computational and network technology, analytic approaches, visualization and virtual-reality, man-machine interaction and automation. Biomedical engineering involves applying engineering principles to the medical and biological sciences and it comprises several topics including biomedicine, medical imaging, physiological modelling and sensing, instrumentation, real-time systems, automation and control, signal processing, image reconstruction, processing and analysis, pattern recognition, and biomechanics. It holds great promise for the diagnosis and treatment of complex medical conditions, in particular, as we can now target direct clinical applications, research and development in biomedical engineering is helping us to develop innovative implants and prosthetics, create new medical imaging technologies and improve tools and techniques for the detection, prevention and treatment of diseases. The contributing authors in this edited book present representative surveys of advances in their respective fields, focusing in particular on techniques for the analysis of complex biomedical data. The book will be a useful reference for graduate students, researchers and industrial practitioners in computer science, biomedical engineering, and computational and molecular biology.

Frontiers In Computational Chemistry Volume 1

Author : Zaheer Ul-Haq
ISBN : 9781608058648
Genre : Science
File Size : 85. 3 MB
Format : PDF
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Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 1, the leading researchers in the field have collected eight different perspectives in the application of computational methods towards drug design to provide an up-to-date rendering of the current field. This volume covers a variety of topics from G protein-coupled receptors, to the use of cheminformatics and bioinformatics, computational tools such as Molecular Mechanics Poisson-Boltzmann Surface Area, protein-protein interactions, the use of computational methods on large biological data sets, various computational methods used to identify pharmaceutically relevant targets, and more. Brings together a wide range of research into a single collection to help researchers keep up with new methods Uniquely focuses on computational chemistry approaches that can accelerate drug design Makes a solid connection between experiment and computation and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics, with particular focus on the integration of computational methods with experimental data

Clustering In Bioinformatics And Drug Discovery

Author : John David MacCuish
ISBN : 9781439816790
Genre : Mathematics
File Size : 78. 62 MB
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With a DVD of color figures, Clustering in Bioinformatics and Drug Discovery provides an expert guide on extracting the most pertinent information from pharmaceutical and biomedical data. It offers a concise overview of common and recent clustering methods used in bioinformatics and drug discovery. Setting the stage for subsequent material, the first three chapters of the book introduce statistical learning theory, exploratory data analysis, clustering algorithms, different types of data, graph theory, and various clustering forms. In the following chapters on partitional, cluster sampling, and hierarchical algorithms, the book provides readers with enough detail to obtain a basic understanding of cluster analysis for bioinformatics and drug discovery. The remaining chapters cover more advanced methods, such as hybrid and parallel algorithms, as well as details related to specific types of data, including asymmetry, ambiguity, validation measures, and visualization. This book explores the application of cluster analysis in the areas of bioinformatics and cheminformatics as they relate to drug discovery. Clarifying the use and misuse of clustering methods, it helps readers understand the relative merits of these methods and evaluate results so that useful hypotheses can be developed and tested.

Encyclopedia Of Bioinformatics And Computational Biology

Author :
ISBN : 9780128114322
Genre : Medical
File Size : 25. 92 MB
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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

Tutorials In Chemoinformatics

Author : Alexandre Varnek
ISBN : 9781119137986
Genre : Science
File Size : 24. 98 MB
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30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website. Key topics and methods covered in Tutorials in Chemoinformatics include: Data curation and standardization Development and use of chemical databases Structure encoding by molecular descriptors, text strings and binary fingerprints The design of diverse and focused libraries Chemical data analysis and visualization Structure-property/activity modeling (QSAR/QSPR) Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces 3D pharmacophores modeling and pharmacological profiling using shape analysis Protein-ligand docking Implementation of algorithms in a high-level programming language Tutorials in Chemoinformatics is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.

Practical Applications Of Computational Biology And Bioinformatics 12th International Conference

Author : Florentino Fdez-Riverola
ISBN : 9783319987026
Genre : Computers
File Size : 38. 6 MB
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This book introduces the latest international research in the fields of bioinformatics and computational biology. It includes various studies in the area of machine learning in bioinformatics, systems biology, omics data analysis and mining, biomedical applications and sequences, which were selected by an international committee and presented at the 12th International Conference on Practical Applications of Computational Biology & Bioinformatics held in Toledo in June 2018.

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