Open Access Databases And Datasets For Drug Discovery

Author : Antoine Daina,Michael T Przewosny,Vincent Zoete
Publisher : John Wiley & Sons
Page : 357 pages
File Size : 46,9 Mb
Release : 2023-12-26
Category : Medical
ISBN : 9783527348398

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Open Access Databases and Datasets for Drug Discovery by Antoine Daina,Michael T Przewosny,Vincent Zoete Pdf

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.

Author : Bin Chen,Huijun Wang,Ying Ding,David Wild
Publisher : Springer Nature
Page : 10 pages
File Size : 41,6 Mb
Release : 2022-06-01
Category : Mathematics
ISBN : 9783031794568

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Semantic Breakthrough in Drug Discovery by Bin Chen,Huijun Wang,Ying Ding,David Wild Pdf

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

Author : Tripathi, Rati Kailash Prasad,Tiwari, Shrikant
Publisher : IGI Global
Page : 337 pages
File Size : 41,5 Mb
Release : 2024-04-22
Category : Medical
ISBN : 9798369328989

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Converging Pharmacy Science and Engineering in Computational Drug Discovery by Tripathi, Rati Kailash Prasad,Tiwari, Shrikant Pdf

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.

Author : Rathnam Chaguturu
Publisher : John Wiley & Sons
Page : 752 pages
File Size : 48,8 Mb
Release : 2014-03-28
Category : Medical
ISBN : 9781118778128

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Collaborative Innovation in Drug Discovery by Rathnam Chaguturu Pdf

Can academia save the pharmaceutical industry? The pharmaceutical industry is at a crossroads. The urgent needfor novel therapies cannot stem the skyrocketing costs andplummeting productivity plaguing R&D, and many key products arefacing patent expiration. Dr. Rathnam Chaguturu presents a case forcollaboration between the pharmaceutical industry and academia thatcould reverse the industry's decline. CollaborativeInnovation in Drug Discovery: Strategies for Public and PrivatePartnerships provides insight into the potential synergyof basing R&D in academia while leaving drug companies to turnhits into marketable products. As Founder and CEO ofiDDPartners, focused on pharmaceutical innovation, Foundingpresident of the International Chemical Biology Society, and SeniorDirector-Discovery Sciences, SRI International, Dr. Chaguturu hasassembled a panel of experts from around the world to weigh in onissues that affect the two driving forces in medicaladvancement. Gain global perspectives on the benefits and potential issuessurrounding collaborative innovation Discover how industries can come together to prevent another"Pharma Cliff" Learn how nonprofits are becoming the driving force behindinnovation Read case studies of specific academia-pharma partnerships forreal-life examples of successful collaboration Explore government initiatives that help foster cooperationbetween industry and academia Dr. Chaguturu’s thirty-five years of experience inacademia and industry, managing new lead discovery projects andforging collaborative partnerships with academia, diseasefoundations, nonprofits, and government agencies lend him aninformative perspective into the issues facing pharmaceuticalprogress. In Collaborative Innovation in Drug Discovery:Strategies for Public and Private Partnerships, he and hisexpert team provide insight into the various nuances of thedebate.

Author : De-Shuang Huang,Prashan Premaratne,Baohua Jin,Boyang Qu,Kang-Hyun Jo,Abir Hussain
Publisher : Springer Nature
Page : 835 pages
File Size : 44,6 Mb
Release : 2023-07-29
Category : Technology & Engineering
ISBN : 9789819947492

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Advanced Intelligent Computing Technology and Applications by De-Shuang Huang,Prashan Premaratne,Baohua Jin,Boyang Qu,Kang-Hyun Jo,Abir Hussain Pdf

This three-volume set of LNCS 14086, LNCS 14087 and LNCS 14088 constitutes - in conjunction with the double-volume set LNAI 14089-14090- the refereed proceedings of the 19th International Conference on Intelligent Computing, ICIC 2023, held in Zhengzhou, China, in August 2023. The 337 full papers of the three proceedings volumes were carefully reviewed and selected from 828 submissions. This year, the conference concentrated mainly on the theories and methodologies as well as the emerging applications of intelligent computing. Its aim was to unify the picture of contemporary intelligent computing techniques as an integral concept that highlights the trends in advanced computational intelligence and bridges theoretical research with applications. Therefore, the theme for this conference was "Advanced Intelligent Computing Technology and Applications". Papers that focused on this theme were solicited, addressing theories, methodologies, and applications in science and technology.

Author : Fei Ye,Zhongjie Liang,Ylvain Broussy
Publisher : Frontiers Media SA
Page : 205 pages
File Size : 54,8 Mb
Release : 2022-08-17
Category : Science
ISBN : 9782889767847

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Computer-Aided Drug Design: Drug Discovery, Computational Modelling, and Artificial Intelligence by Fei Ye,Zhongjie Liang,Ylvain Broussy Pdf

Author : Anil K. Philip,Aliasgar Shahiwala,Mamoon Rashid,Md Faiyazuddin
Publisher : Academic Press
Page : 644 pages
File Size : 45,5 Mb
Release : 2023-03-27
Category : Computers
ISBN : 9780323903738

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A Handbook of Artificial Intelligence in Drug Delivery by Anil K. Philip,Aliasgar Shahiwala,Mamoon Rashid,Md Faiyazuddin Pdf

A Handbook of Artificial Intelligence in Drug Delivery explores the use of Artificial Intelligence (AI) in drug delivery strategies. The book covers pharmaceutical AI and drug discovery challenges, Artificial Intelligence tools for drug research, AI enabled intelligent drug delivery systems and next generation novel therapeutics, broad utility of AI for designing novel micro/nanosystems for drug delivery, AI driven personalized medicine and Gene therapy, 3D Organ printing and tissue engineering, Advanced nanosystems based on AI principles (nanorobots, nanomachines), opportunities and challenges using artificial intelligence in ADME/Tox in drug development, commercialization and regulatory perspectives, ethics in AI, and more. This book will be useful to academic and industrial researchers interested in drug delivery, chemical biology, computational chemistry, medicinal chemistry and bioinformatics. The massive time and costs investments in drug research and development necessitate application of more innovative techniques and smart strategies. Focuses on the use of Artificial Intelligence in drug delivery strategies and future impacts Provides insights into how artificial intelligence can be effectively used for the development of advanced drug delivery systems Written by experts in the field of advanced drug delivery systems and digital health

Author : Jürgen Bajorath
Publisher : Springer Science & Business Media
Page : 530 pages
File Size : 55,6 Mb
Release : 2008-02-04
Category : Medical
ISBN : 9781592598021

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Chemoinformatics by Jürgen Bajorath Pdf

In the literature, several terms are used synonymously to name the topic of this book: chem-, chemi-, or chemo-informatics. A widely recognized de- nition of this discipline is the one by Frank Brown from 1998 (1) who defined chemoinformatics as the combination of “all the information resources that a scientist needs to optimize the properties of a ligand to become a drug. ” In Brown’s definition, two aspects play a fundamentally important role: de- sion support by computational means and drug discovery, which distinguishes it from the term “chemical informatics” that was introduced at least ten years earlier and described as the application of information technology to ch- istry (not with a specific focus on drug discovery). In addition, there is of course “chemometrics,” which is generally understood as the application of statistical methods to chemical data and the derivation of relevant statistical models and descriptors (2). The pharmaceutical focus of many developments and efforts in this area—and the current popularity of gene-to-drug or si- lar paradigms—is further reflected by the recent introduction of such terms as “discovery informatics” (3), which takes into account that gaining kno- edge from chemical data alone is not sufficient to be ultimately successful in drug discovery. Such insights are well in accord with other views that the boundaries between bio- and chemoinformatics are fluid and that these d- ciplines should be closely combined or merged to significantly impact b- technology or pharmaceutical research (4).

Author : Vijay Pandiarajan
Publisher : Routledge
Page : 356 pages
File Size : 44,7 Mb
Release : 2022-01-25
Category : Business & Economics
ISBN : 9781000538243

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Business Innovation by Vijay Pandiarajan Pdf

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.

Author : George G. Nomikos,Douglas E. Feltner
Publisher : Academic Press
Page : 458 pages
File Size : 46,8 Mb
Release : 2019-06-18
Category : Medical
ISBN : 9780128031643

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Translational Medicine in CNS Drug Development by George G. Nomikos,Douglas E. Feltner Pdf

Translational Medicine in CNS Drug Development, Volume 29, is the first book of its kind to offer a comprehensive overview of the latest developments in translational medicine and biomarker techniques. With extensive coverage on all aspects of biomarkers and personalized medicine, and numerous chapters devoted to the best strategies for developing drugs that target specific disorders, this book presents an essential reference for researchers in neuroscience and pharmacology who need the most up-to-date techniques for the successful development of drugs to treat central nervous system disorders. Despite increases in the number of individuals suffering from CNS-related disorders, the development and approval of drugs for their treatment have been hampered by inefficiencies in advancing compounds from preclinical discovery to the clinic. However, in the past decades, game-changing strides have been made in our understanding of the pathophysiology of CNS disorders and the relationship of drug exposure in plasma and CNS to pharmacodynamic measures in both animals and humans. Includes comprehensive coverage of biomarker tools and the role of personalized medicine in CNS drug development Discusses strategies for drug development for a full range of CNS indications, with particular attention to neuropsychiatric and neurocognitive disorders Includes chapters written by international experts from industry and academia

Author : Asfar S Azmi
Publisher : Springer Science & Business Media
Page : 425 pages
File Size : 40,5 Mb
Release : 2012-09-29
Category : Medical
ISBN : 9789400748194

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Systems Biology in Cancer Research and Drug Discovery by Asfar S Azmi Pdf

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.

Author : Simon E Ward,Andrew Davis
Publisher : Royal Society of Chemistry
Page : 1051 pages
File Size : 51,7 Mb
Release : 2023-02-03
Category : Medical
ISBN : 9781839165887

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The Handbook of Medicinal Chemistry by Simon E Ward,Andrew Davis Pdf

Completely revised and updated, the 2nd edition of The Handbook of Medicinal Chemistry draws together contributions from authoritative practitioners to provide a comprehensive overview of the field as well as insight into the latest trends and research. An ideal companion for students in medicinal chemistry, drug discovery and drug development, while also communicating core principles, the book places the discipline within the context of the burgeoning platform of new modalities now available to drug discovery. The book also highlights the role chemistry has to play in wider target validation and translational technologies. This is a carefully curated compilation of writing from global experts using their broad experience of medicinal chemistry, project leadership and drug discovery and development from an industry, academic and charity perspective to provide unparalleled insight into the field.

Author : Mithun Rudrapal,Rudra Pangeni,Keshav Raj Paudel
Publisher : Frontiers Media SA
Page : 170 pages
File Size : 53,6 Mb
Release : 2023-01-30
Category : Science
ISBN : 9782832512623

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Drug repurposing and polypharmacology: A synergistic approach in multi-target based drug discovery by Mithun Rudrapal,Rudra Pangeni,Keshav Raj Paudel Pdf

Author : Mihir Kumar Purkait,Dibyajyoti Haldar,Prangan Duarah
Publisher : Elsevier
Page : 286 pages
File Size : 47,5 Mb
Release : 2022-11-30
Category : Medical
ISBN : 9780443185366

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Advances in Extraction and Applications of Bioactive Phytochemicals by Mihir Kumar Purkait,Dibyajyoti Haldar,Prangan Duarah Pdf

Advances in Extraction and Applications of Bioactive Phytochemicals presents comprehensive and systematic coverage of extraction techniques for bioactive phytochemical compounds and their delivery and therapeutic effectiveness. Sections focus on the pharmaceutical industry’s perspective, aiming at compiling recent advances of natural products in the field of drug delivery, including a brief overview of plant-based bioactive molecules, utilization of different plant elements for the extraction of phytochemicals, a compilation of conventional extraction approaches, advanced extraction methods, including Supercritical carbon-dioxide extraction, computational methods to improve production, drug delivery aspects of bioactive phytochemicals, their therapeutic effectiveness, and more. This book is a complete reference targeted at pharma researchers in academic and corporate environments and those willing to apply the most current extraction methods and health applications. Researchers in medicinal chemistry and chemical engineering will also benefit from this comprehensive resource. Offers a consistent compilation of the most current phytochemical extraction techniques Includes detailed protocols for extraction Covers the main classes of naturally occurring bioactive phytochemical compounds

Author : Miriam Sturkenboom,Tania Schink
Publisher : Springer Nature
Page : 276 pages
File Size : 55,7 Mb
Release : 2021-01-12
Category : Medical
ISBN : 9783030514556

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Databases for Pharmacoepidemiological Research by Miriam Sturkenboom,Tania Schink Pdf

This book allows readers to gain an in-depth understanding of the role of real-world data in pharmacoepidemiology, and highlights the strengths and limitations of the respective databases with regard to pharmacoepidemiological research. Over the past decade, the increasing use of real-world data in pharmacoepidemiological research has been accompanied by a growing recognition of the value of real-world evidence in clinical and regulatory decision-making. Electronic healthcare databases allow analyses of drug and vaccine utilization in routine care after approval, as well as investigations of their comparative effectiveness and safety. They are especially useful for the identification of rare risks and rare drug exposures over long periods of time, and as such sustainably extend the basis for drug safety research. This book provides an introduction to the role of real-world data in pharmacoepidemiological research and the main developments in the last 15 years. It also offers a comprehensive overview of the general classification characteristics of databases, together with their strengths and limitations, and a detailed description of 21 individual databases, written by professionals who work with or maintain them.