Exploring Computational Pharmaceutics

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Exploring Computational Pharmaceutics

Defang Ouyang
Exploring Computational Pharmaceutics Book PDF

Author : Defang Ouyang
Publisher : John Wiley & Sons
Page : 629 pages
File Size : 55,5 Mb
Release : 2024-11-12
Category : Science
ISBN : 9781119987130

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Exploring Computational Pharmaceutics by Defang Ouyang Pdf

Provides an extensive and up-to-date overview of the theory and application of computational pharmaceutics in the drug development process Exploring Computational Pharmaceutics - AI and Modeling in Pharma 4.0 introduces a variety of current and emerging computational techniques for pharmaceutical research. Bringing together experts from academia, industry, and regulatory agencies, this edited volume also explores the current state, key challenges, and future outlook of computational pharmaceutics while encouraging development across all sectors of the field. Throughout the text, the authors discuss a wide range of essential topics, from molecular modeling and process simulation to intelligent manufacturing and quantitative pharmacology. Building upon Exploring Computational Pharmaceutics - AI and Modeling in Pharma 4.0, this new edition provides a multi-scale perspective that reveals the physical, chemical, mathematical, and data-driven details of pre-formulation, formulation, process, and clinical studies, in addition to in vivo prediction in the human body and precision medicine in clinical settings. Detailed chapters address both conventional dosage forms and the application of computational technologies in advanced pharmaceutical research, such as dendrimer-based delivery systems, liposome and lipid membrane research, and inorganic nanoparticles. A major contribution to the development and promotion of computational pharmaceutics, this important resource: Discusses the development track, achievements, and prospects of computational pharmaceutics Presents multidisciplinary research to help physicists, chemists, mathematicians, and computer scientists locate problems in the field of drug delivery Covers a wide range of technologies, including complex formulations for water-insoluble drugs, protein/peptide formulations, nanomedicine, and gene delivery systems Focuses on the application of cutting-edge computational technologies and intelligent manufacturing of emerging pharmaceutical technologies Includes a systematic overview of computational pharmaceutics and Pharma 4.0 to assist non-specialist readers Covering introductory, advanced, and specialist topics, Exploring Computational Pharmaceutics - AI and Modeling in Pharma 4.0 is an invaluable resource for computational chemists, computational analysts, pharmaceutical chemists, process engineers, process managers, and pharmacologists, as well as computer scientists, medicinal chemists, clinical pharmacists, material scientists, and nanotechnology specialists working in the field.

Computational Pharmaceutics

Defang Ouyang,Sean C. Smith
Computational Pharmaceutics Book PDF

Author : Defang Ouyang,Sean C. Smith
Publisher : John Wiley & Sons
Page : 350 pages
File Size : 43,5 Mb
Release : 2015-07-20
Category : Science
ISBN : 9781118573990

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Computational Pharmaceutics by Defang Ouyang,Sean C. Smith Pdf

Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.

Computational Drug Design

D. C. Young
Computational Drug Design Book PDF

Author : D. C. Young
Publisher : John Wiley & Sons
Page : 344 pages
File Size : 49,7 Mb
Release : 2009-01-28
Category : Science
ISBN : 047045184X

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Computational Drug Design by D. C. Young Pdf

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.

Converging Pharmacy Science and Engineering in Computational Drug Discovery

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

Author : Tripathi, Rati Kailash Prasad,Tiwari, Shrikant
Publisher : IGI Global
Page : 337 pages
File Size : 51,5 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.

Theoretical and Computational Chemistry

Iwona Gulaczyk,Bartosz Tylkowski
Theoretical and Computational Chemistry Book PDF

Author : Iwona Gulaczyk,Bartosz Tylkowski
Publisher : Walter de Gruyter GmbH & Co KG
Page : 270 pages
File Size : 55,8 Mb
Release : 2021-06-08
Category : Technology & Engineering
ISBN : 9783110678215

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Theoretical and Computational Chemistry by Iwona Gulaczyk,Bartosz Tylkowski Pdf

This book explores the applications of computational chemistry ranging from the pharmaceutical industry and molecular structure determination to spectroscopy and astrophysics. The authors detail how calculations can be used to solve a wide range of practical challenges encountered in research and industry.

Chemoinformatics in Drug Discovery

Tudor I. Oprea
Chemoinformatics in Drug Discovery Book PDF

Author : Tudor I. Oprea
Publisher : John Wiley & Sons
Page : 515 pages
File Size : 47,9 Mb
Release : 2006-03-06
Category : Science
ISBN : 9783527604203

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Chemoinformatics in Drug Discovery by Tudor I. Oprea Pdf

This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process. With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using chemoinformatics tools -- from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition. An invaluable resource for drug developers and medicinal chemists in academia and industry.

Computational Systems Pharmacology and Toxicology

Rudy J Richardson,Dale E Johnson
Computational Systems Pharmacology and Toxicology Book PDF

Author : Rudy J Richardson,Dale E Johnson
Publisher : Royal Society of Chemistry
Page : 332 pages
File Size : 52,9 Mb
Release : 2017-03-01
Category : Science
ISBN : 9781788011204

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Computational Systems Pharmacology and Toxicology by Rudy J Richardson,Dale E Johnson Pdf

The network approaches of systems pharmacology and toxicology serve as early predictors of the most relevant screening approach to pursue both in drug discovery and development and ecotoxicological assessments. Computational approaches have the potential to improve toxicological experimental design, enable more rapid drug efficacy and safety testing and also reduce the number of animals used in experimentation. Rapid advances in availability of computing technology hold tremendous promise for advancing applied and basic science and increasing the efficiency of risk assessment. This book provides an understanding of the basic principles of computational toxicology and the current methods of predictive toxicology using chemical structures, toxicity-related databases, in silico chemical-protein docking, and biological pathway tools. The book begins with an introduction to systems pharmacology and toxicology and computational tools followed by a section exploring modelling adverse outcomes and events. The second part of the book covers the discovery of protein targets and the characterisation of toxicant-protein interactions. Final chapters include case studies and additionally discuss interactions between phytochemicals and Western therapeutics. This book will be useful for scientists involved in environmental research and risk assessment. It will be a valuable resource for postgraduate students and researchers wishing to learn about key methods used in studying biological targets both from a toxicity and pharmacological activity standpoint.

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences

Navneet Sharma,Himanshu Ojha,Pawan Raghav,Ramesh K. Goyal
Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences Book PDF

Author : Navneet Sharma,Himanshu Ojha,Pawan Raghav,Ramesh K. Goyal
Publisher : Academic Press
Page : 510 pages
File Size : 54,8 Mb
Release : 2021-05-21
Category : Business & Economics
ISBN : 9780128217474

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Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences by Navneet Sharma,Himanshu Ojha,Pawan Raghav,Ramesh K. Goyal Pdf

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

Computational Pharmaceutical Solid State Chemistry

Yuriy A. Abramov
Computational Pharmaceutical Solid State Chemistry Book PDF

Author : Yuriy A. Abramov
Publisher : John Wiley & Sons
Page : 424 pages
File Size : 41,7 Mb
Release : 2016-05-20
Category : Science
ISBN : 9781119229193

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Computational Pharmaceutical Solid State Chemistry by Yuriy A. Abramov Pdf

This book is the first to combine computational material science and modeling of molecular solid states for pharmaceutical industry applications. • Provides descriptive and applied state-of-the-art computational approaches and workflows to guide pharmaceutical solid state chemistry experiments and to support/troubleshoot API solid state selection • Includes real industrial case examples related to application of modeling methods in problem solving • Useful as a supplementary reference/text for undergraduate, graduate and postgraduate students in computational chemistry, pharmaceutical and biotech sciences, and materials science

Novel Formulations and Future Trends

Amit Kumar Nayak,Kalyan Kumar Sen
Novel Formulations and Future Trends Book PDF

Author : Amit Kumar Nayak,Kalyan Kumar Sen
Publisher : Elsevier
Page : 695 pages
File Size : 50,8 Mb
Release : 2024-03-25
Category : Medical
ISBN : 9780323972451

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Novel Formulations and Future Trends by Amit Kumar Nayak,Kalyan Kumar Sen Pdf

Novel Formulations and Future Trends, Volume Three in the Recent and Future Trends in Pharmaceutics series, explores aspects of pharmaceutics with an original approach focused on technology, novelties and future trends. It discusses the most important developments in drug delivery, including important and exciting areas such as mucosal, implantable, transdermal, gastroretentive, vaccine and targeted drug delivery systems. The field of pharmaceutics is highly dynamic and rapidly expanding day-by-day so it demands a variety of amplified efforts for designing and developing pharmaceutical processes and formulation strategies. This is an essential reference for researchers in academia and industry as well as advanced graduate students. New technologies are also explored including 3D printing and computational pharmaceutics. Explores the most recent technologies in drug delivery in detail Contains contributions from the leading experts from academia, research, industry and regulatory agencies Includes high quality illustrations, flow charts and tables for easy understanding of concepts Discusses practical examples and research case studies

Application of Computational Techniques in Pharmacy and Medicine

Leonid Gorb,Victor Kuz'min,Eugene Muratov
Application of Computational Techniques in Pharmacy and Medicine Book PDF

Author : Leonid Gorb,Victor Kuz'min,Eugene Muratov
Publisher : Springer
Page : 556 pages
File Size : 41,7 Mb
Release : 2014-11-07
Category : Science
ISBN : 9789401792578

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Application of Computational Techniques in Pharmacy and Medicine by Leonid Gorb,Victor Kuz'min,Eugene Muratov Pdf

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.

Theoretical and Computational Chemistry

Iwona Gulaczyk,Bartosz Tylkowski
Theoretical and Computational Chemistry Book PDF

Author : Iwona Gulaczyk,Bartosz Tylkowski
Publisher : Unknown
Page : 270 pages
File Size : 43,9 Mb
Release : 2021-03-04
Category : Electronic
ISBN : 3110678152

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Theoretical and Computational Chemistry by Iwona Gulaczyk,Bartosz Tylkowski Pdf

This book explores the applications of computational chemistry ranging from the pharmaceutical industry and molecular structure determination to spectroscopy and astrophysics. The authors detail how calculations can be used to solve a wide range of practical challenges encountered in research and industry.

Drug Design Strategies

Lee Banting,Tim Clark
Drug Design Strategies Book PDF

Author : Lee Banting,Tim Clark
Publisher : Royal Society of Chemistry
Page : 464 pages
File Size : 45,8 Mb
Release : 2012-01-04
Category : Science
ISBN : 9781849733403

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Drug Design Strategies by Lee Banting,Tim Clark Pdf

This book documents the latest research into the theory and application of force-fields, semi-empirical molecular orbital, density functional and ab initio calculations, Quantum Mechanical (QM) based modelling, Atoms in Molecules (AIM) approach, and biomolecular dynamics. It also covers theory and application of 2D cheminformatics, QSAR/QSPR, ADME properties of drugs, drug docking/scoring protocols and approaches, topological methodology, and modelling accurate inhibition constants of enzymes. Finally, the book gives the theory and applications of multiscale modelling of proteins and biomolecular systems. The information need for a book in this area is due to the continuing rapid advance of firstly theoretical approaches, secondly software/hardware and lastly the successful application of the technology and this book fills a gap in the literature. The co-editors have extensive experience of teaching and researching in the field and the book includes contributions from cutting-edge academic and industrial researchers in their respective fields. It is essential reading for medicinal chemists, computational chemists and those in the pharmaceutical industry.

Chemoinformatics for Drug Discovery

Jürgen Bajorath
Chemoinformatics for Drug Discovery Book PDF

Author : Jürgen Bajorath
Publisher : John Wiley & Sons
Page : 483 pages
File Size : 45,6 Mb
Release : 2013-11-18
Category : Science
ISBN : 9781118139103

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Chemoinformatics for Drug Discovery by Jürgen Bajorath Pdf

Chemoinformatics strategies to improve drug discovery results With contributions from leading researchers in academia and the pharmaceutical industry as well as experts from the software industry, this book explains how chemoinformatics enhances drug discovery and pharmaceutical research efforts, describing what works and what doesn't. Strong emphasis is put on tested and proven practical applications, with plenty of case studies detailing the development and implementation of chemoinformatics methods to support successful drug discovery efforts. Many of these case studies depict groundbreaking collaborations between academia and the pharmaceutical industry. Chemoinformatics for Drug Discovery is logically organized, offering readers a solid base in methods and models and advancing to drug discovery applications and the design of chemoinformatics infrastructures. The book features 15 chapters, including: What are our models really telling us? A practical tutorial on avoiding common mistakes when building predictive models Exploration of structure-activity relationships and transfer of key elements in lead optimization Collaborations between academia and pharma Applications of chemoinformatics in pharmaceutical research experiences at large international pharmaceutical companies Lessons learned from 30 years of developing successful integrated chemoinformatic systems Throughout the book, the authors present chemoinformatics strategies and methods that have been proven to work in pharmaceutical research, offering insights culled from their own investigations. Each chapter is extensively referenced with citations to original research reports and reviews. Integrating chemistry, computer science, and drug discovery, Chemoinformatics for Drug Discovery encapsulates the field as it stands today and opens the door to further advances.

Computational and Structural Approaches to Drug Discovery

Robert M. Stroud,Janet Finer-Moore
Computational and Structural Approaches to Drug Discovery Book PDF

Author : Robert M. Stroud,Janet Finer-Moore
Publisher : Royal Society of Chemistry
Page : 171 pages
File Size : 52,7 Mb
Release : 2008
Category : Medical
ISBN : 9780854043651

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Computational and Structural Approaches to Drug Discovery by Robert M. Stroud,Janet Finer-Moore Pdf

This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to 'encode' the physiological factors of pharmacology, a key area, is explored.