Exploring Computational Pharmaceutics

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Exploring Computational Pharmaceutics

Author : Defang Ouyang
Publisher : John Wiley & Sons
ISBN 13 : 1119987253
Total Pages : 629 pages
Book Rating : 4.1/5 (199 download)

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Book Synopsis Exploring Computational Pharmaceutics by : Defang Ouyang

Download or read book Exploring Computational Pharmaceutics written by Defang Ouyang and published by John Wiley & Sons. This book was released on 2024-06-21 with total page 629 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Author : Defang Ouyang
Publisher : John Wiley & Sons
ISBN 13 : 1118573994
Total Pages : 350 pages
Book Rating : 4.1/5 (185 download)

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Book Synopsis Computational Pharmaceutics by : Defang Ouyang

Download or read book Computational Pharmaceutics written by Defang Ouyang and published by John Wiley & Sons. This book was released on 2015-07-20 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 Pharmaceutical Solid State Chemistry

Author : Yuriy A. Abramov
Publisher : John Wiley & Sons
ISBN 13 : 1118700740
Total Pages : 450 pages
Book Rating : 4.1/5 (187 download)

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Book Synopsis Computational Pharmaceutical Solid State Chemistry by : Yuriy A. Abramov

Download or read book Computational Pharmaceutical Solid State Chemistry written by Yuriy A. Abramov and published by John Wiley & Sons. This book was released on 2016-04-18 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Computational Drug Design

Author : D. C. Young
Publisher : John Wiley & Sons
ISBN 13 : 9780470451847
Total Pages : 344 pages
Book Rating : 4.4/5 (518 download)

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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.

Biophysical and Computational Tools in Drug Discovery

Author : Anil Kumar Saxena
Publisher : Springer Nature
ISBN 13 : 3030852814
Total Pages : 405 pages
Book Rating : 4.0/5 (38 download)

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Book Synopsis Biophysical and Computational Tools in Drug Discovery by : Anil Kumar Saxena

Download or read book Biophysical and Computational Tools in Drug Discovery written by Anil Kumar Saxena and published by Springer Nature. This book was released on 2021-10-18 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews recent physicochemical and biophysical techniques applied in drug discovery research, and it outlines the latest advances in computational drug design. Divided into 10 chapters, the book discusses about the role of structural biology in drug discovery, and offers useful application cases of several biophysical and computational methods, including time-resolved fluorometry (TRF) with Förster resonance energy transfer (FRET), X-Ray crystallography, nuclear magnetic resonance spectroscopy, mass spectroscopy, generative machine learning for inverse molecular design, quantum mechanics/molecular mechanics (QM/MM,ONIOM) and quantum molecular dynamics (QMT) methods. Particular attention is given to computational search techniques applied to peptide vaccines using novel mathematical descriptors and structure and ligand-based virtual screening techniques in drug discovery research. Given its scope, the book is a valuable resource for students, researchers and professionals from pharmaceutical industry interested in drug design and discovery.

Theoretical and Computational Chemistry

Author : Iwona Gulaczyk
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110678217
Total Pages : 270 pages
Book Rating : 4.1/5 (16 download)

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Book Synopsis Theoretical and Computational Chemistry by : Iwona Gulaczyk

Download or read book Theoretical and Computational Chemistry written by Iwona Gulaczyk and published by Walter de Gruyter GmbH & Co KG. This book was released on 2021-06-08 with total page 270 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Systems Pharmacology and Toxicology

Author : Rudy J Richardson
Publisher : Royal Society of Chemistry
ISBN 13 : 1782623329
Total Pages : 348 pages
Book Rating : 4.7/5 (826 download)

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Book Synopsis Computational Systems Pharmacology and Toxicology by : Rudy J Richardson

Download or read book Computational Systems Pharmacology and Toxicology written by Rudy J Richardson and published by Royal Society of Chemistry. This book was released on 2017-03-03 with total page 348 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Converging Pharmacy Science and Engineering in Computational Drug Discovery

Author : Tripathi, Rati Kailash Prasad
Publisher : IGI Global
ISBN 13 :
Total Pages : 337 pages
Book Rating : 4.3/5 (693 download)

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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.

Computational and Structural Approaches to Drug Discovery

Author : Robert M. Stroud
Publisher : Royal Society of Chemistry
ISBN 13 : 0854043659
Total Pages : 171 pages
Book Rating : 4.8/5 (54 download)

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Book Synopsis Computational and Structural Approaches to Drug Discovery by : Robert M. Stroud

Download or read book Computational and Structural Approaches to Drug Discovery written by Robert M. Stroud and published by Royal Society of Chemistry. This book was released on 2008 with total page 171 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

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

Author : Kunal Roy
Publisher : Academic Press
ISBN 13 : 0128016337
Total Pages : 494 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment by : Kunal Roy

Download or read book Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment written by Kunal Roy and published by Academic Press. This book was released on 2015-03-03 with total page 494 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences

Author : Navneet Sharma
Publisher : Academic Press
ISBN 13 : 0128217472
Total Pages : 510 pages
Book Rating : 4.1/5 (282 download)

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Book Synopsis Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences by : Navneet Sharma

Download or read book Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences written by Navneet Sharma and published by Academic Press. This book was released on 2021-05-21 with total page 510 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Computer-Aided Drug Design

Author : Dev Bukhsh Singh
Publisher : Springer Nature
ISBN 13 : 9811568154
Total Pages : 308 pages
Book Rating : 4.8/5 (115 download)

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Book Synopsis Computer-Aided Drug Design by : Dev Bukhsh Singh

Download or read book Computer-Aided Drug Design written by Dev Bukhsh Singh and published by Springer Nature. This book was released on 2020-10-09 with total page 308 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Drug Delivery Systems using Quantum Computing

Author : Rishabha Malviya
Publisher : John Wiley & Sons
ISBN 13 : 1394159315
Total Pages : 484 pages
Book Rating : 4.3/5 (941 download)

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Book Synopsis Drug Delivery Systems using Quantum Computing by : Rishabha Malviya

Download or read book Drug Delivery Systems using Quantum Computing written by Rishabha Malviya and published by John Wiley & Sons. This book was released on 2024-07-02 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book of its kind to show the potential of quantum computing in drug delivery. Drug delivery systems (DDS) are defined as methods by which drugs are delivered to desired tissues, organs, cells, and subcellular organs for drug release and absorption through a variety of drug carriers. By controlling the precise level and/or location of a given drug in the body, side effects are reduced, doses are lowered, and new therapies are possible. Nevertheless, there are still significant obstacles to delivering certain medications to particular cells. Drug delivery methods change pharmacokinetic, pharmacodynamic, and drug release patterns to enhance product efficacy and safety, as well as patient convenience and compliance. Computational approaches in drug development enable quick screening of a vast chemical library and identification of possible binders by using modeling, simulation, and visualization tools. Quantum computing (QC) is a fundamentally new computing paradigm based on quantum mechanics rules that enables certain computations to be conducted significantly more rapidly and effectively than regular computing, and hence this has huge promise for the pharmaceutical sector. Significant advances in computational simulation are making it easier to comprehend the process of drug delivery. This book explores an important biophysical component of DDSs, and how computer modeling may help with the logical design of DDSs with enhanced and optimized characteristics. The book concentrates on computational research for various important types of nanocarriers, including dendrimers and dendrons, polymers, peptides, nucleic acids, lipids, carbon-based DDSs, and gold nanoparticles. Audience Researchers and industry scientists working in clinical research and disease management; pharmacists, formulation and pharmaceutical scientists working in R&D; computer science engineers applying deep learning and quantum computing in healthcare.

Computational Drug Discovery and Design

Author : Riccardo Baron
Publisher : Humana Press
ISBN 13 : 9781493962273
Total Pages : 628 pages
Book Rating : 4.9/5 (622 download)

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Book Synopsis Computational Drug Discovery and Design by : Riccardo Baron

Download or read book Computational Drug Discovery and Design written by Riccardo Baron and published by Humana Press. This book was released on 2016-08-23 with total page 628 pages. Available in PDF, EPUB and Kindle. Book excerpt: Due to the rapid and steady growth of available low-cost computer power, the use of computers for discovering and designing new drugs is becoming a central topic in modern molecular biology and medicinal chemistry. In Computational Drug Discovery and Design: Methods and Protocols expert researchers in the field provide key techniques to investigate biomedical applications for drug developments based on computational chemistry. These include methods and techniques from binding sites prediction to the accurate inclusion of solvent and entropic effects, from high-throughput screening of large compound databases to the expanding area of protein-protein inhibition, toward quantitative free-energy approaches in ensemble-based drug design using distributed computing. Written in the highly successful Methods in Molecular BiologyTM series format, chapters include introductions to their respective topics, reference to software and open source analysis tools, step-by-step, readily reproducible computational protocols, and key tips on troubleshooting and avoiding known pitfalls. Thorough and intuitive, Computational Drug Discovery and Design: Methods and Protocols aids scientists in the continuing study of state-of-the-art concepts and computer-based methodologies.

Application of Computational Techniques in Pharmacy and Medicine

Author : Leonid Gorb
Publisher : Springer
ISBN 13 : 9401792577
Total Pages : 556 pages
Book Rating : 4.4/5 (17 download)

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Book Synopsis Application of Computational Techniques in Pharmacy and Medicine by : Leonid Gorb

Download or read book Application of Computational Techniques in Pharmacy and Medicine written by Leonid Gorb and published by Springer. This book was released on 2014-11-07 with total page 556 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

The Organic Chemistry of Drug Design and Drug Action

Author : Richard B. Silverman
Publisher : Elsevier
ISBN 13 : 0080513379
Total Pages : 650 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis The Organic Chemistry of Drug Design and Drug Action by : Richard B. Silverman

Download or read book The Organic Chemistry of Drug Design and Drug Action written by Richard B. Silverman and published by Elsevier. This book was released on 2012-12-02 with total page 650 pages. Available in PDF, EPUB and Kindle. Book excerpt: Standard medicinal chemistry courses and texts are organized by classes of drugs with an emphasis on descriptions of their biological and pharmacological effects. This book represents a new approach based on physical organic chemical principles and reaction mechanisms that allow the reader to extrapolate to many related classes of drug molecules. The Second Edition reflects the significant changes in the drug industry over the past decade, and includes chapter problems and other elements that make the book more useful for course instruction. New edition includes new chapter problems and exercises to help students learn, plus extensive references and illustrations Clearly presents an organic chemist's perspective of how drugs are designed and function, incorporating the extensive changes in the drug industry over the past ten years Well-respected author has published over 200 articles, earned 21 patents, and invented a drug that is under consideration for commercialization

Novel Formulations and Future Trends

Author : Amit Kumar Nayak
Publisher : Elsevier
ISBN 13 : 0323972454
Total Pages : 695 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis Novel Formulations and Future Trends by : Amit Kumar Nayak

Download or read book Novel Formulations and Future Trends written by Amit Kumar Nayak and published by Elsevier. This book was released on 2024-03-25 with total page 695 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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