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Chemoinformatics And Bioinformatics In The Pharmaceutical Sciences

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Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences Book
Author : Navneet Sharma,Himanshu Ojha,Pawan Raghav,Ramesh K. Goyal
Publisher : Academic Press
Release : 2021-05-28
ISBN : 0128217472
Language : En, Es, Fr & De

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Book Description :

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences brings together two very important fields in pharmaceutical sciences that have been mostly seen as diverging from each other: chemoinformatics and bioinformatics. As developing drugs is an expensive and lengthy process, technology can improve the cost, efficiency and speed at which new drugs can be discovered and tested. This book presents some of the growing advancements of technology in the field of drug development and how the computational approaches explained here can reduce the financial and experimental burden of the drug discovery process. This book will be useful to pharmaceutical science researchers and students who need basic knowledge of computational techniques relevant to their projects. Bioscientists, bioinformaticians, computational scientists, and other stakeholders from industry and academia will also find this book helpful. Provides practical information on how to choose and use appropriate computational tools Presents the wide, intersecting fields of chemo-bio-informatics in an easily-accessible format Explores the fundamentals of the emerging field of chemoinformatics and bioinformatics

Methodologies and Applications for Chemoinformatics and Chemical Engineering

Methodologies and Applications for Chemoinformatics and Chemical Engineering Book
Author : Haghi, A. K.
Publisher : IGI Global
Release : 2013-05-31
ISBN : 1466640111
Language : En, Es, Fr & De

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Book Description :

In recent years, significant advances have been made in the development of chemistry and computer science integration into the fields of biomedical and chemical engineering, applying quantum principles to practical, macro-world science. Methodologies and Applications for Chemoinformatics and Chemical Engineering brings together innovative research, new concepts, and novel developments in the application of informatics tools for applied chemistry and computer science. This book is essential amongst chemists, engineers, and researchers in providing mutual communication between academics and industry professionals around the world.

NMR in Pharmaceutical Science

NMR in Pharmaceutical Science Book
Author : Jeremy R. Everett,Robin K. Harris,John C. Lindon,Ian D. Wilson
Publisher : John Wiley & Sons
Release : 2015-08-20
ISBN : 1118660242
Language : En, Es, Fr & De

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Book Description :

NMR in Pharmaceutical Sciences is intended to be a comprehensive source of information for the many individuals that utilize MR in studies of relevance to the pharmaceutical sector. The book is intended to educate and inform those who develop and apply MR approaches within the wider pharmaceutical environment, emphasizing the toolbox that is available to spectroscopists and radiologists. This book is structured on the key processes in drug discovery, development and manufacture, but underpinned by an understanding of fundamental NMR principles and the unique contribution that NMR (including MRI) can provide. After an introductory chapter, which constitutes an overview, the content is organised into five sections. The first section is on the basics of NMR theory and relevant experimental methods. The rest follow a sequence based on the chronology of drug discovery and development, firstly 'Idea to Lead' then 'Lead to Drug Candidate', followed by 'Clinical Development', and finally 'Drug Manufacture'. The thirty one chapters cover a vast range of topics from analytical chemistry, including aspects involved in regulatory matters and in the prevention of fraud, to clinical imaging studies. Whilst this comprehensive volume will be essential reading for many scientists based in pharmaceutical and related industries, it should also be of considerable value to a much wider range of academic scientists whose research is related to the various aspects of pharmaceutical R&D; for them it will supply vital understanding of pharmaceutical industrial concerns and the basis of key decision making processes. About eMagRes Handbooks eMagRes (formerly the Encyclopedia of Magnetic Resonance) publishes a wide range of online articles on all aspects of magnetic resonance in physics, chemistry, biology and medicine. The existence of this large number of articles, written by experts in various fields, is enabling the publication of a series of eMagRes Handbooks on specific areas of NMR and MRI. The chapters of each of these handbooks will comprise a carefully chosen selection of eMagRes articles. In consultation with the eMagRes Editorial Board, the eMagRes handbooks are coherently planned in advance by specially-selected Editors, and new articles are written to give appropriate complete coverage. The handbooks are intended to be of value and interest to research students, postdoctoral fellows and other researchers learning about the scientific area in question and undertaking relevant experiments, whether in academia or industry. Have the content of this handbook and the complete content of eMagRes at your fingertips! Visit: www.wileyonlinelibrary.com/ref/eMagRes

Application of Computational Techniques in Pharmacy and Medicine

Application of Computational Techniques in Pharmacy and Medicine Book
Author : Leonid Gorb,Victor Kuz'min,Eugene Muratov
Publisher : Springer
Release : 2014-11-07
ISBN : 9401792577
Language : En, Es, Fr & De

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Book Description :

The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships. The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations.

Advances in QSAR Modeling

Advances in QSAR Modeling Book
Author : Kunal Roy
Publisher : Springer
Release : 2017-05-22
ISBN : 3319568507
Language : En, Es, Fr & De

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Book Description :

The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included – two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.

Leading Pharmaceutical Innovation

Leading Pharmaceutical Innovation Book
Author : Oliver Gassmann,Maximilian von Zedtwitz,Gerrit Reepmeyer
Publisher : Springer Science & Business Media
Release : 2004
ISBN : 9783540407171
Language : En, Es, Fr & De

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Book Description :

Pharmaceutical giants have been doubling their investments in drug development, only to see new drug approvals to remain constant for the past decade. Driven by what is known the productivity dilemma in pharmaceutical innovation, many drug companies tried to hedge against risk exposure by resorting to defensive strategies such as mergers and acquisitions. This book investigates and highlights a set of proactive strategies, aimed at generating sustainable competitive advantage for its protagonists based on value-generating business practices.The authorsfocus on three sources of pharmaceutical innovation: new management methods in the drug development pipeline, new technologies as enablers for cutting-edge R&D, and new forms of internationalisation, such as outside-in innovation in the early phases of R&D. Our findings are illustrated in the case of the Swiss pharmaceutical industry, the leading exporter of pharmaceutical products in percentage of GDP, and some of its main pharmaceutical firms, such as Novartis and Hoffmann-La Roche. TOC:Challenges of Managing Pharmaceutical Innovation.- The Pharmaceutical Industry: Case Switzerland.- Technological Revolution: From Synthesis to Drug Engineering.- Strategic Management of the Drug Pipeline.- Internationalization of Pharmaceutical R&D.- Case Studies of Successful Practice.- Future Directions and Trends.

Molecular Docking for Computer Aided Drug Design

Molecular Docking for Computer Aided Drug Design Book
Author : S. Mohane Coumar
Publisher : Academic Press
Release : 2021-02-17
ISBN : 0128223138
Language : En, Es, Fr & De

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Book Description :

Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery. Covers the latest information and state-of-the-art trends in structure-based drug design methodologies Includes case studies that complement learning Consolidates fundamental concepts and current practice of molecular docking into one convenient resource

Tox21 Challenge to Build Predictive Models of Nuclear Receptor and Stress Response Pathways as Mediated by Exposure to Environmental Toxicants and Drugs

Tox21 Challenge to Build Predictive Models of Nuclear Receptor and Stress Response Pathways as Mediated by Exposure to Environmental Toxicants and Drugs Book
Author : Ruili Huang,Menghang Xia
Publisher : Frontiers Media SA
Release : 2017-07-05
ISBN : 2889451976
Language : En, Es, Fr & De

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Book Description :

Tens of thousands of chemicals are released into the environment every day. High-throughput screening (HTS) has offered a more efficient and cost-effective alternative to traditional toxicity tests that can profile these chemicals for potential adverse effects with the aim to prioritize a manageable number for more in depth testing and to provide clues to mechanism of toxicity. The Tox21 program, a collaboration between the National Institute of Environmental Health Sciences (NIEHS)/National Toxicology Program (NTP), the U.S. Environmental Protection Agency’s (EPA) National Center for Computational Toxicology (NCCT), the National Institutes of Health (NIH) National Center for Advancing Translational Sciences (NCATS), and the U.S. Food and Drug Administration (FDA), has generated quantitative high-throughput screening (qHTS) data on a library of 10K compounds, including environmental chemicals and drugs, against a panel of nuclear receptor and stress response pathway assays during its production phase (phase II). The Tox21 Challenge, a worldwide modeling competition, was launched that asks a “crowd” of researchers to use these data to elucidate the extent to which the interference of biochemical and cellular pathways by compounds can be inferred from chemical structure data. In the Challenge participants were asked to model twelve assays related to nuclear receptor and stress response pathways using the data generated against the Tox21 10K compound library as the training set. The computational models built within this Challenge are expected to improve the community’s ability to prioritize novel chemicals with respect to potential concern to human health. This research topic presents the resulting computational models with good predictive performance from this Challenge.

Introduction to Data Mining for the Life Sciences

Introduction to Data Mining for the Life Sciences Book
Author : Rob Sullivan
Publisher : Springer Science & Business Media
Release : 2012-01-07
ISBN : 1597452904
Language : En, Es, Fr & De

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Book Description :

Data mining provides a set of new techniques to integrate, synthesize, and analyze tdata, uncovering the hidden patterns that exist within. Traditionally, techniques such as kernel learning methods, pattern recognition, and data mining, have been the domain of researchers in areas such as artificial intelligence, but leveraging these tools, techniques, and concepts against your data asset to identify problems early, understand interactions that exist and highlight previously unrealized relationships through the combination of these different disciplines can provide significant value for the investigator and her organization.

Ligand Design for G Protein coupled Receptors Volume 30

Ligand Design for G Protein coupled Receptors  Volume 30 Book
Author : Didier Rognan,Raimund Mannhold,Hugo Kubinyi,Gerd Folkers
Publisher : John Wiley & Sons
Release : 2006-03-10
ISBN : 9783527312849
Language : En, Es, Fr & De

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Book Description :

1. G protein-coupled receptors in the human genome -- 2. Why G protein-coupled receptors databases are needed -- 3. A novel drug screening assay for G protein-coupled receptors -- 4. Importance of GPCR dimerization for function : the case of the class C GPCRs -- 5. Molecular mechanisms of GPCR activation -- 6. Allosteric properties and regulation of G protein-coupled receptors -- 7. Chemogenomics approaches to ligand design -- 8. Strategies for the design of pGPCR-targeted libraries -- 9. Ligand-based rational design : virtual screening -- 10. 3-D structure of G protein-coupled receptors --11. 7TM models in structure-based drug design -- 12. Receptor-based rational design : virtual screening.

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

Chemoinformatics and Advanced Machine Learning Perspectives  Complex Computational Methods and Collaborative Techniques Book
Author : Lodhi, Huma,Yamanishi, Yoshihiro
Publisher : IGI Global
Release : 2010-07-31
ISBN : 1615209123
Language : En, Es, Fr & De

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Book Description :

"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.

The Era of Artificial Intelligence Machine Learning and Data Science in the Pharmaceutical Industry

The Era of Artificial Intelligence  Machine Learning  and Data Science in the Pharmaceutical Industry Book
Author : Stephanie K. Ashenden
Publisher : Academic Press
Release : 2021-04-23
ISBN : 0128204494
Language : En, Es, Fr & De

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Book Description :

The Era of Artificial Intelligence, Machine Learning and Data Science in the Pharmaceutical Industry examines the drug discovery process, assessing how new technologies have improved effectiveness. Artificial intelligence and machine learning are considered the future for a wide range of disciplines and industries, including the pharmaceutical industry. In an environment where producing a single approved drug costs millions and takes many years of rigorous testing prior to its approval, reducing costs and time is of high interest. This book follows the journey that a drug company takes when producing a therapeutic, from the very beginning to ultimately benefitting a patient’s life. This comprehensive resource will be useful to those working in the pharmaceutical industry, but will also be of interest to anyone doing research in chemical biology, computational chemistry, medicinal chemistry and bioinformatics. Demonstrates how the prediction of toxic effects is performed, how to reduce costs in testing compounds, and its use in animal research Written by the industrial teams who are conducting the work, showcasing how the technology has improved and where it should be further improved Targets materials for a better understanding of techniques from different disciplines, thus creating a complete guide

Handbook of Chemoinformatics Algorithms

Handbook of Chemoinformatics Algorithms Book
Author : Jean-Loup Faulon,Andreas Bender
Publisher : CRC Press
Release : 2010-04-21
ISBN : 9781420082999
Language : En, Es, Fr & De

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Book Description :

Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source.After a historical persp

Chemoinformatics

Chemoinformatics Book
Author : Thomas Engel,Johann Gasteiger
Publisher : John Wiley & Sons
Release : 2018-12-10
ISBN : 3527331093
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.

Parasitology

Parasitology Book
Author : Alan Gunn,Sarah Jane Pitt
Publisher : John Wiley & Sons
Release : 2012-03-30
ISBN : 1119945089
Language : En, Es, Fr & De

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Book Description :

Parasitology: An Integrated Approach, provides a concise, student-friendly account of parasites and parasite relationships that is supported by case studies and suggestions for student projects. The book focuses strongly on parasite interactions with other pathogens and in particular parasite-HIV interactions, as well as looking at how host behaviour contributes to the spread of infections. There is a consideration of the positive aspects of parasite infections, how humans have used parasites for their own advantage and also how parasite infections affect the welfare of captive and domestic animals. The emphasis of Parasitology is on recent research throughout and each chapter ends with a brief discussion of future developments. This text is not simply an updated version of typical parastitology books but takes an integrated approach and explains how the study of parasites requires an understanding of a wide range of other topics from molecular biology and immunology to the interactions of parasites with both their hosts and other pathogens.

Information Resources in Toxicology

Information Resources in Toxicology Book
Author : Steve Gilbert,Asish Mohapatra,Sol Bobst,Antoinette Hayes,Sara T. Humes
Publisher : Academic Press
Release : 2020-05-16
ISBN : 0128137258
Language : En, Es, Fr & De

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Book Description :

This new fifth edition of Information Resources in Toxicology offers a consolidated entry portal for the study, research, and practice of toxicology. Both volumes represents a unique, wide-ranging, curated, international, annotated bibliography, and directory of major resources in toxicology and allied fields such as environmental and occupational health, chemical safety, and risk assessment. The editors and authors are among the leaders of the profession sharing their cumulative wisdom in toxicology’s subdisciplines. This edition keeps pace with the digital world in directing and linking readers to relevant websites and other online tools. Due to the increasing size of the hardcopy publication, the current edition has been divided into two volumes to make it easier to handle and consult. Volume 1: Background, Resources, and Tools, arranged in 5 parts, begins with chapters on the science of toxicology, its history, and informatics framework in Part 1. Part 2 continues with chapters organized by more specific subject such as cancer, clinical toxicology, genetic toxicology, etc. The categorization of chapters by resource format, for example, journals and newsletters, technical reports, organizations constitutes Part 3. Part 4 further considers toxicology’s presence via the Internet, databases, and software tools. Among the miscellaneous topics in the concluding Part 5 are laws and regulations, professional education, grants and funding, and patents. Volume 2: The Global Arena offers contributed chapters focusing on the toxicology contributions of over 40 countries, followed by a glossary of toxicological terms and an appendix of popular quotations related to the field. The book, offered in both print and electronic formats, is carefully structured, indexed, and cross-referenced to enable users to easily find answers to their questions or serendipitously locate useful knowledge they were not originally aware they needed. Among the many timely topics receiving increased emphasis are disaster preparedness, nanotechnology, -omics, risk assessment, societal implications such as ethics and the precautionary principle, climate change, and children’s environmental health. Introductory chapters provide a backdrop to the science of toxicology, its history, the origin and status of toxicoinformatics, and starting points for identifying resources. Offers an extensive array of chapters organized by subject, each highlighting resources such as journals, databases,organizations, and review articles. Includes chapters with an emphasis on format such as government reports, general interest publications, blogs, and audiovisuals. Explores recent internet trends, web-based databases, and software tools in a section on the online environment. Concludes with a miscellany of special topics such as laws and regulations, chemical hazard communication resources, careers and professional education, K-12 resources, funding, poison control centers, and patents. Paired with Volume Two, which focuses on global resources, this set offers the most comprehensive compendium of print, digital, and organizational resources in the toxicological sciences with over 120 chapters contributions by experts and leaders in the field.

Repurposed Drugs Targeting Cancer Signaling Pathways Clinical Insights to Improve Oncologic Therapies

Repurposed Drugs Targeting Cancer Signaling Pathways  Clinical Insights to Improve Oncologic Therapies Book
Author : Alma D. Campos-Parra,Carlos Pérez-Plasencia,Teresita Padilla-Benavides,Eduardo López-Urrutia
Publisher : Frontiers Media SA
Release : 2021-08-26
ISBN : 2889712397
Language : En, Es, Fr & De

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Book Description :

Download Repurposed Drugs Targeting Cancer Signaling Pathways Clinical Insights to Improve Oncologic Therapies book written by Alma D. Campos-Parra,Carlos Pérez-Plasencia,Teresita Padilla-Benavides,Eduardo López-Urrutia, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Computer Aided Drug Design

Computer Aided Drug Design Book
Author : Dev Bukhsh Singh
Publisher : Springer Nature
Release : 2020-10-09
ISBN : 9811568154
Language : En, Es, Fr & De

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Book Description :

This book provides up-to-date information on bioinformatics tools for the discovery and development of new drug molecules. It discusses a range of computational applications, including three-dimensional modeling of protein structures, protein-ligand docking, and molecular dynamics simulation of protein-ligand complexes for identifying desirable drug candidates. It also explores computational approaches for identifying potential drug targets and for pharmacophore modeling. Moreover, it presents structure- and ligand-based drug design tools to optimize known drugs and guide the design of new molecules. The book also describes methods for identifying small-molecule binding pockets in proteins, and summarizes the databases used to explore the essential properties of drugs, drug-like small molecules and their targets. In addition, the book highlights various tools to predict the absorption, distribution, metabolism, excretion (ADME) and toxicity (T) of potential drug candidates. Lastly, it reviews in silico tools that can facilitate vaccine design and discusses their limitations.

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment Book
Author : Kunal Roy,Supratik Kar,Rudra Narayan Das
Publisher : Academic Press
Release : 2015-03-03
ISBN : 0128016337
Language : En, Es, Fr & De

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Book Description :

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. Includes numerous practical examples related to QSAR methods and applications Follows the Organization for Economic Co-operation and Development principles for QSAR model development Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools

Grid Computing for Bioinformatics and Computational Biology

Grid Computing for Bioinformatics and Computational Biology Book
Author : El-Ghazali Talbi,Albert Y. Zomaya
Publisher : John Wiley & Sons
Release : 2007-12-04
ISBN : 9780470191620
Language : En, Es, Fr & De

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Book Description :

The only single, up-to-date source for Grid issues in bioinformatics and biology Bioinformatics is fast emerging as an important discipline for academic research and industrial applications, creating a need for the use of Grid computing techniques for large-scale distributed applications. This book successfully presents Grid algorithms and their real-world applications, provides details on modern and ongoing research, and explores software frameworks that integrate bioinformatics and computational biology. Additional coverage includes: * Bio-ontology and data mining * Data visualization * DNA assembly, clustering, and mapping * Molecular evolution and phylogeny * Gene expression and micro-arrays * Molecular modeling and simulation * Sequence search and alignment * Protein structure prediction * Grid infrastructure, middleware, and tools for bio data Grid Computing for Bioinformatics and Computational Biology is an indispensable resource for professionals in several research and development communities including bioinformatics, computational biology, Grid computing, data mining, and more. It also serves as an ideal textbook for undergraduate- and graduate-level courses in bioinformatics and Grid computing.