Open Access Databases and Datasets for Drug Discovery

Open Access Databases and Datasets for Drug Discovery

Author: Antoine Daina

Publisher: John Wiley & Sons

Published: 2023-12-26

Total Pages: 357

ISBN-13: 3527348395

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Open Access Databases and Datasets for Drug Discovery Timely resource discussing the future of data-driven drug discovery and the growing number of open-source databases With an overview of 90 freely accessible databases and datasets on all aspects of drug design, development, and discovery, Open Access Databases and Datasets for Drug Discovery is a comprehensive guide to the vast amount of “free data” available to today’s pharmaceutical researchers. The applicability of open-source data for drug discovery and development is analyzed, and their usefulness in comparison with commercially available tools is evaluated. The most relevant databases for small molecules, drugs and druglike substances, ligand design, protein 3D structures (both experimental and calculated), and human drug targets are described in depth, including practical examples of how to access and work with the data. The first part is focused on databases for small molecules, followed by databases for macromolecular targets and diseases. The final part shows how to integrate various open-source tools into the academic and industrial drug discovery and development process. Contributed to and edited by experts with long-time experience in the field, Open Access Databases and Datasets for Drug Discovery includes information on: An extensive listing of open access databases and datasets for computer-aided drug design PubChem as a chemical database for drug discovery, DrugBank Online, and bioisosteric replacement for drug discovery supported by the SwissBioisostere database The Protein Data Bank (PDB) and macromolecular structure data supporting computer-aided drug design, and the SWISS-MODEL repository of 3D protein structures and models PDB-REDO in computational aided drug design (CADD), and using Pharos/TCRD for discovering druggable targets Unmatched in scope and thoroughly reviewing small and large open data sources relevant for rational drug design, Open Access Databases and Datasets for Drug Discovery is an essential reference for medicinal and pharmaceutical chemists, and any scientists involved in the drug discovery and drug development.


Book Synopsis Open Access Databases and Datasets for Drug Discovery by : Antoine Daina

Download or read book Open Access Databases and Datasets for Drug Discovery written by Antoine Daina and published by John Wiley & Sons. This book was released on 2023-12-26 with total page 357 pages. Available in PDF, EPUB and Kindle. Book excerpt: Open Access Databases and Datasets for Drug Discovery Timely resource discussing the future of data-driven drug discovery and the growing number of open-source databases With an overview of 90 freely accessible databases and datasets on all aspects of drug design, development, and discovery, Open Access Databases and Datasets for Drug Discovery is a comprehensive guide to the vast amount of “free data” available to today’s pharmaceutical researchers. The applicability of open-source data for drug discovery and development is analyzed, and their usefulness in comparison with commercially available tools is evaluated. The most relevant databases for small molecules, drugs and druglike substances, ligand design, protein 3D structures (both experimental and calculated), and human drug targets are described in depth, including practical examples of how to access and work with the data. The first part is focused on databases for small molecules, followed by databases for macromolecular targets and diseases. The final part shows how to integrate various open-source tools into the academic and industrial drug discovery and development process. Contributed to and edited by experts with long-time experience in the field, Open Access Databases and Datasets for Drug Discovery includes information on: An extensive listing of open access databases and datasets for computer-aided drug design PubChem as a chemical database for drug discovery, DrugBank Online, and bioisosteric replacement for drug discovery supported by the SwissBioisostere database The Protein Data Bank (PDB) and macromolecular structure data supporting computer-aided drug design, and the SWISS-MODEL repository of 3D protein structures and models PDB-REDO in computational aided drug design (CADD), and using Pharos/TCRD for discovering druggable targets Unmatched in scope and thoroughly reviewing small and large open data sources relevant for rational drug design, Open Access Databases and Datasets for Drug Discovery is an essential reference for medicinal and pharmaceutical chemists, and any scientists involved in the drug discovery and drug development.

Converging Pharmacy Science and Engineering in Computational Drug Discovery

Converging Pharmacy Science and Engineering in Computational Drug Discovery

Author: Tripathi, Rati Kailash Prasad

Publisher: IGI Global

Published: 2024-04-22

Total Pages: 337

ISBN-13:

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The world of pharmaceutical research is moving at lightning speed, and the age-old approach to drug discovery faces many challenges. It's a fascinating time to be on the cutting edge of medical innovation, but it's certainly not without its obstacles. The process of developing new drugs is often time-consuming, expensive, and fraught with uncertainty. Researchers are constantly seeking ways to streamline this process, reduce costs, and increase the success rate of bringing new drugs to market. One promising solution lies in the convergence of pharmacy science and engineering, particularly in computational drug discovery. Converging Pharmacy Science and Engineering in Computational Drug Discovery presents a comprehensive solution to these challenges by exploring the transformative synergy between pharmacy science and engineering. This book demonstrates how researchers can expedite the identification and development of novel therapeutic compounds by harnessing the power of computational approaches, such as sophisticated algorithms and modeling techniques. Through interdisciplinary collaboration, pharmacy scientists and engineers can revolutionize drug discovery, paving the way for more efficient and effective treatments. This book is an invaluable resource for pharmaceutical scientists, researchers, and engineers seeking to enhance their understanding of computational drug discovery. This book inspires future innovations by showcasing cutting-edge methodologies and innovative research at the intersection of pharmacy science and engineering. It contributes to the ongoing evolution of pharmaceutical research. It offers practical insights and solutions that will shape the future of drug discovery, making it essential reading for anyone involved in the pharmaceutical industry.


Book Synopsis Converging Pharmacy Science and Engineering in Computational Drug Discovery by : Tripathi, Rati Kailash Prasad

Download or read book Converging Pharmacy Science and Engineering in Computational Drug Discovery written by Tripathi, Rati Kailash Prasad and published by IGI Global. This book was released on 2024-04-22 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: The world of pharmaceutical research is moving at lightning speed, and the age-old approach to drug discovery faces many challenges. It's a fascinating time to be on the cutting edge of medical innovation, but it's certainly not without its obstacles. The process of developing new drugs is often time-consuming, expensive, and fraught with uncertainty. Researchers are constantly seeking ways to streamline this process, reduce costs, and increase the success rate of bringing new drugs to market. One promising solution lies in the convergence of pharmacy science and engineering, particularly in computational drug discovery. Converging Pharmacy Science and Engineering in Computational Drug Discovery presents a comprehensive solution to these challenges by exploring the transformative synergy between pharmacy science and engineering. This book demonstrates how researchers can expedite the identification and development of novel therapeutic compounds by harnessing the power of computational approaches, such as sophisticated algorithms and modeling techniques. Through interdisciplinary collaboration, pharmacy scientists and engineers can revolutionize drug discovery, paving the way for more efficient and effective treatments. This book is an invaluable resource for pharmaceutical scientists, researchers, and engineers seeking to enhance their understanding of computational drug discovery. This book inspires future innovations by showcasing cutting-edge methodologies and innovative research at the intersection of pharmacy science and engineering. It contributes to the ongoing evolution of pharmaceutical research. It offers practical insights and solutions that will shape the future of drug discovery, making it essential reading for anyone involved in the pharmaceutical industry.

Green's Dictionary of Slang (multi-volume set)

Green's Dictionary of Slang (multi-volume set)

Author: Jonathon Green

Publisher: Chambers

Published: 2017-07-01

Total Pages: 0

ISBN-13: 9780550104403

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The three volumes of Green's Dictionary of Slang demonstrate the sheer scope of a lifetime of research by Jonathon Green, the leading slang lexicographer of our time. A remarkable collection of this often reviled but endlessly fascinating area of the English language, it covers slang from the past five centuries right up to the present day, from all the different English-speaking countries and regions. Totaling 10.3 million words and over 53,000 entries, the collection provides the definitions of 100,000 words and over 413,000 citations. Every word and phrase is authenticated by genuine and fully-referenced citations of its use, giving the work a level of authority and scholarship unmatched by any other publication in this field. Winner of the Dartmouth Medal RUSA/ALA Outstanding Reference Source 2011 Booklist Editors' Choice Library Journal Best Reference 2011


Book Synopsis Green's Dictionary of Slang (multi-volume set) by : Jonathon Green

Download or read book Green's Dictionary of Slang (multi-volume set) written by Jonathon Green and published by Chambers. This book was released on 2017-07-01 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The three volumes of Green's Dictionary of Slang demonstrate the sheer scope of a lifetime of research by Jonathon Green, the leading slang lexicographer of our time. A remarkable collection of this often reviled but endlessly fascinating area of the English language, it covers slang from the past five centuries right up to the present day, from all the different English-speaking countries and regions. Totaling 10.3 million words and over 53,000 entries, the collection provides the definitions of 100,000 words and over 413,000 citations. Every word and phrase is authenticated by genuine and fully-referenced citations of its use, giving the work a level of authority and scholarship unmatched by any other publication in this field. Winner of the Dartmouth Medal RUSA/ALA Outstanding Reference Source 2011 Booklist Editors' Choice Library Journal Best Reference 2011

Semantic Breakthrough in Drug Discovery

Semantic Breakthrough in Drug Discovery

Author: Bin Chen

Publisher: Springer

Published: 2014-10-31

Total Pages: 0

ISBN-13: 9783031794551

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The current drug development paradigm---sometimes expressed as, ``One disease, one target, one drug''---is under question, as relatively few drugs have reached the market in the last two decades. Meanwhile, the research focus of drug discovery is being placed on the study of drug action on biological systems as a whole, rather than on individual components of such systems. The vast amount of biological information about genes and proteins and their modulation by small molecules is pushing drug discovery to its next critical steps, involving the integration of chemical knowledge with these biological databases. Systematic integration of these heterogeneous datasets and the provision of algorithms to mine the integrated datasets would enable investigation of the complex mechanisms of drug action; however, traditional approaches face challenges in the representation and integration of multi-scale datasets, and in the discovery of underlying knowledge in the integrated datasets. The Semantic Web, envisioned to enable machines to understand and respond to complex human requests and to retrieve relevant, yet distributed, data, has the potential to trigger system-level chemical-biological innovations. Chem2Bio2RDF is presented as an example of utilizing Semantic Web technologies to enable intelligent analyses for drug discovery.Table of Contents: Introduction / Data Representation and Integration Using RDF / Data Representation and Integration Using OWL / Finding Complex Biological Relationships in PubMed Articles using Bio-LDA / Integrated Semantic Approach for Systems Chemical Biology Knowledge Discovery / Semantic Link Association Prediction / Conclusions / References / Authors' Biographies


Book Synopsis Semantic Breakthrough in Drug Discovery by : Bin Chen

Download or read book Semantic Breakthrough in Drug Discovery written by Bin Chen and published by Springer. This book was released on 2014-10-31 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The current drug development paradigm---sometimes expressed as, ``One disease, one target, one drug''---is under question, as relatively few drugs have reached the market in the last two decades. Meanwhile, the research focus of drug discovery is being placed on the study of drug action on biological systems as a whole, rather than on individual components of such systems. The vast amount of biological information about genes and proteins and their modulation by small molecules is pushing drug discovery to its next critical steps, involving the integration of chemical knowledge with these biological databases. Systematic integration of these heterogeneous datasets and the provision of algorithms to mine the integrated datasets would enable investigation of the complex mechanisms of drug action; however, traditional approaches face challenges in the representation and integration of multi-scale datasets, and in the discovery of underlying knowledge in the integrated datasets. The Semantic Web, envisioned to enable machines to understand and respond to complex human requests and to retrieve relevant, yet distributed, data, has the potential to trigger system-level chemical-biological innovations. Chem2Bio2RDF is presented as an example of utilizing Semantic Web technologies to enable intelligent analyses for drug discovery.Table of Contents: Introduction / Data Representation and Integration Using RDF / Data Representation and Integration Using OWL / Finding Complex Biological Relationships in PubMed Articles using Bio-LDA / Integrated Semantic Approach for Systems Chemical Biology Knowledge Discovery / Semantic Link Association Prediction / Conclusions / References / Authors' Biographies

Business Innovation

Business Innovation

Author: Vijay Pandiarajan

Publisher: Routledge

Published: 2022-01-25

Total Pages: 356

ISBN-13: 1000538249

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This book provides an understanding of innovation models and why they are important in the business context, and considers sources of innovation and how to apply business frameworks using real-world examples of innovation-led businesses. After providing a solid background to the key concepts related to innovation models, the book looks at why innovation takes place and where the sources of innovation lie, from corporate research to crowd-sourced and government-funded initiatives. Innovation models across manufacturing, services and government are explored, as well as measuring innovation, and the impact of design thinking and lean enterprise principles on innovation and sustainability-driven imperatives. Offering a truly comprehensive and global approach, Business Innovation should be core or recommended reading for advanced undergraduate, postgraduate, MBA and Executive Education students studying Innovation Management, Strategic Management and Entrepreneurship.


Book Synopsis Business Innovation by : Vijay Pandiarajan

Download or read book Business Innovation written by Vijay Pandiarajan and published by Routledge. This book was released on 2022-01-25 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an understanding of innovation models and why they are important in the business context, and considers sources of innovation and how to apply business frameworks using real-world examples of innovation-led businesses. After providing a solid background to the key concepts related to innovation models, the book looks at why innovation takes place and where the sources of innovation lie, from corporate research to crowd-sourced and government-funded initiatives. Innovation models across manufacturing, services and government are explored, as well as measuring innovation, and the impact of design thinking and lean enterprise principles on innovation and sustainability-driven imperatives. Offering a truly comprehensive and global approach, Business Innovation should be core or recommended reading for advanced undergraduate, postgraduate, MBA and Executive Education students studying Innovation Management, Strategic Management and Entrepreneurship.

Systems Biology in Cancer Research and Drug Discovery

Systems Biology in Cancer Research and Drug Discovery

Author: Asfar S Azmi

Publisher: Springer Science & Business Media

Published: 2012-09-29

Total Pages: 425

ISBN-13: 9400748191

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Systems Biology in Cancer Research and Drug Discovery provides a unique collection of chapters, by world-class researchers, describing the use of integrated systems biology and network modeling in the cancer field where traditional tools have failed to deliver expected promise. This book touches four applications/aspects of systems biology (i) in understanding aberrant signaling in cancer (ii) in identifying biomarkers and prognostic markers especially focused on angiogenesis pathways (iii) in unwinding microRNAs complexity and (iv) in anticancer drug discovery and in clinical trial design. This book reviews the state-of-the-art knowledge and touches upon cutting edge newer and improved applications especially in the area of network modeling. It is aimed at an audience ranging from students, academics, basic researcher and clinicians in cancer research. This book is expected to benefit the field of translational cancer medicine by bridging the gap between basic researchers, computational biologists and clinicians who have one ultimate goal and that is to defeat cancer.


Book Synopsis Systems Biology in Cancer Research and Drug Discovery by : Asfar S Azmi

Download or read book Systems Biology in Cancer Research and Drug Discovery written by Asfar S Azmi and published by Springer Science & Business Media. This book was released on 2012-09-29 with total page 425 pages. Available in PDF, EPUB and Kindle. Book excerpt: Systems Biology in Cancer Research and Drug Discovery provides a unique collection of chapters, by world-class researchers, describing the use of integrated systems biology and network modeling in the cancer field where traditional tools have failed to deliver expected promise. This book touches four applications/aspects of systems biology (i) in understanding aberrant signaling in cancer (ii) in identifying biomarkers and prognostic markers especially focused on angiogenesis pathways (iii) in unwinding microRNAs complexity and (iv) in anticancer drug discovery and in clinical trial design. This book reviews the state-of-the-art knowledge and touches upon cutting edge newer and improved applications especially in the area of network modeling. It is aimed at an audience ranging from students, academics, basic researcher and clinicians in cancer research. This book is expected to benefit the field of translational cancer medicine by bridging the gap between basic researchers, computational biologists and clinicians who have one ultimate goal and that is to defeat cancer.

Artificial Intelligence in Drug Discovery

Artificial Intelligence in Drug Discovery

Author: Nathan Brown

Publisher: Royal Society of Chemistry

Published: 2020-11-04

Total Pages: 425

ISBN-13: 1839160543

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Following significant advances in deep learning and related areas interest in artificial intelligence (AI) has rapidly grown. In particular, the application of AI in drug discovery provides an opportunity to tackle challenges that previously have been difficult to solve, such as predicting properties, designing molecules and optimising synthetic routes. Artificial Intelligence in Drug Discovery aims to introduce the reader to AI and machine learning tools and techniques, and to outline specific challenges including designing new molecular structures, synthesis planning and simulation. Providing a wealth of information from leading experts in the field this book is ideal for students, postgraduates and established researchers in both industry and academia.


Book Synopsis Artificial Intelligence in Drug Discovery by : Nathan Brown

Download or read book Artificial Intelligence in Drug Discovery written by Nathan Brown and published by Royal Society of Chemistry. This book was released on 2020-11-04 with total page 425 pages. Available in PDF, EPUB and Kindle. Book excerpt: Following significant advances in deep learning and related areas interest in artificial intelligence (AI) has rapidly grown. In particular, the application of AI in drug discovery provides an opportunity to tackle challenges that previously have been difficult to solve, such as predicting properties, designing molecules and optimising synthetic routes. Artificial Intelligence in Drug Discovery aims to introduce the reader to AI and machine learning tools and techniques, and to outline specific challenges including designing new molecular structures, synthesis planning and simulation. Providing a wealth of information from leading experts in the field this book is ideal for students, postgraduates and established researchers in both industry and academia.

Drug repurposing and polypharmacology: A synergistic approach in multi-target based drug discovery

Drug repurposing and polypharmacology: A synergistic approach in multi-target based drug discovery

Author: Mithun Rudrapal

Publisher: Frontiers Media SA

Published: 2023-01-30

Total Pages: 170

ISBN-13: 2832512623

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Book Synopsis Drug repurposing and polypharmacology: A synergistic approach in multi-target based drug discovery by : Mithun Rudrapal

Download or read book Drug repurposing and polypharmacology: A synergistic approach in multi-target based drug discovery written by Mithun Rudrapal and published by Frontiers Media SA. This book was released on 2023-01-30 with total page 170 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computational Phytochemistry

Computational Phytochemistry

Author: Satyajit Dey Sarker

Publisher: Elsevier

Published: 2024-03-15

Total Pages: 532

ISBN-13: 0443161038

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Computational Phytochemistry, Second Edition, explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, refocusing and expanding the possibilities of phytochemical studies. By applying computational aids and mathematical models to extraction, isolation, structure determination, and bioactivity testing, researchers can obtain highly detailed information about phytochemicals and optimize working approaches. This book aims to support and encourage researchers currently working with or looking to incorporate computational methods into their phytochemical work. Topics in this book include computational methods for predicting medicinal properties, optimizing extraction, isolating plant secondary metabolites, and building dereplicated phytochemical libraries. The roles of high-throughput screening, spectral data for structural prediction, plant metabolomics, and biosynthesis are all reviewed before the application of computational aids for assessing bioactivities and virtual screening is discussed. Illustrated with detailed figures and supported by practical examples, this book is an indispensable guide for all those involved with the identification, extraction, and application of active agents from natural products. This new edition captures remarkable advancements in mathematical modeling and computational methods that have been incorporated in phytochemical research, addressing, e.g., extraction, isolation, structure determination, and bioactivity testing of phytochemicals. Includes step-by-step protocols for various computational and mathematical approaches applied to phytochemical research Features clearly illustrated chapters contributed by highly reputable researchers Covers all key areas in phytochemical research, including virtual screening and metabolomics


Book Synopsis Computational Phytochemistry by : Satyajit Dey Sarker

Download or read book Computational Phytochemistry written by Satyajit Dey Sarker and published by Elsevier. This book was released on 2024-03-15 with total page 532 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Phytochemistry, Second Edition, explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, refocusing and expanding the possibilities of phytochemical studies. By applying computational aids and mathematical models to extraction, isolation, structure determination, and bioactivity testing, researchers can obtain highly detailed information about phytochemicals and optimize working approaches. This book aims to support and encourage researchers currently working with or looking to incorporate computational methods into their phytochemical work. Topics in this book include computational methods for predicting medicinal properties, optimizing extraction, isolating plant secondary metabolites, and building dereplicated phytochemical libraries. The roles of high-throughput screening, spectral data for structural prediction, plant metabolomics, and biosynthesis are all reviewed before the application of computational aids for assessing bioactivities and virtual screening is discussed. Illustrated with detailed figures and supported by practical examples, this book is an indispensable guide for all those involved with the identification, extraction, and application of active agents from natural products. This new edition captures remarkable advancements in mathematical modeling and computational methods that have been incorporated in phytochemical research, addressing, e.g., extraction, isolation, structure determination, and bioactivity testing of phytochemicals. Includes step-by-step protocols for various computational and mathematical approaches applied to phytochemical research Features clearly illustrated chapters contributed by highly reputable researchers Covers all key areas in phytochemical research, including virtual screening and metabolomics

Computational Drug Design

Computational Drug Design

Author: D. C. Young

Publisher: John Wiley & Sons

Published: 2009-01-28

Total Pages: 344

ISBN-13: 9780470451847

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Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.


Book Synopsis Computational Drug Design by : D. C. Young

Download or read book Computational Drug Design written by D. C. Young and published by John Wiley & Sons. This book was released on 2009-01-28 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.