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A Practical Guide To Rational Drug Design

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A Practical Guide to Rational Drug Design

A Practical Guide to Rational Drug Design Book
Author : Sun Hongmao
Publisher : Woodhead Publishing
Release : 2015-10-01
ISBN : 9780081000984
Language : En, Es, Fr & De

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Book Description :

This book is not going to be an exhaustive survey covering all aspects of rational drug design. Instead, it is going to provide critical know-how through real-world examples. Relevant case studies will be presented and analyzed to illustrate the following: how to optimize a lead compound whether one has high or low levels of structural information; how to derive hits from competitors' active compounds or from natural ligands of the targets; how to springboard from competitors' SAR knowledge in lead optimization; how to design a ligand to interfere with protein-protein interactions by correctly examining the PPI interface; how to circumvent IP blockage using data mining; how to construct and fully utilize a knowledge-based molecular descriptor system; how to build a reliable QSAR model by focusing on data quality and proper selection of molecular descriptors and statistical approaches. A Practical Guide to Rational Drug Design focuses on computational drug design, with only basic coverage of biology and chemistry issues, such as assay design, target validation and synthetic routes. Discusses various tactics applicable to daily drug design Readers can download the materials used in the book, including structures, scripts, raw data, protocols, and codes, making this book suitable resource for short courses or workshops Offers a unique viewpoint on drug discovery research due to the author's cross-discipline education background Explores the author's rich experiences in both pharmaceutical and academic settings

A Practical Guide to Rational Drug Design

A Practical Guide to Rational Drug Design Book
Author : Sun Hongmao
Publisher : Woodhead Publishing
Release : 2015-10-05
ISBN : 0081001053
Language : En, Es, Fr & De

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Book Description :

This book is not going to be an exhaustive survey covering all aspects of rational drug design. Instead, it is going to provide critical know-how through real-world examples. Relevant case studies will be presented and analyzed to illustrate the following: how to optimize a lead compound whether one has high or low levels of structural information; how to derive hits from competitors’ active compounds or from natural ligands of the targets; how to springboard from competitors’ SAR knowledge in lead optimization; how to design a ligand to interfere with protein-protein interactions by correctly examining the PPI interface; how to circumvent IP blockage using data mining; how to construct and fully utilize a knowledge-based molecular descriptor system; how to build a reliable QSAR model by focusing on data quality and proper selection of molecular descriptors and statistical approaches. A Practical Guide to Rational Drug Design focuses on computational drug design, with only basic coverage of biology and chemistry issues, such as assay design, target validation and synthetic routes. Discusses various tactics applicable to daily drug design Readers can download the materials used in the book, including structures, scripts, raw data, protocols, and codes, making this book suitable resource for short courses or workshops Offers a unique viewpoint on drug discovery research due to the author’s cross-discipline education background Explores the author’s rich experiences in both pharmaceutical and academic settings

Computational Chemistry

Computational Chemistry Book
Author : David Young
Publisher : John Wiley & Sons
Release : 2004-04-07
ISBN : 0471458430
Language : En, Es, Fr & De

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Book Description :

A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.

Big Data Machine Learning and Applications

Big Data  Machine Learning  and Applications Book
Author : Ripon Patgiri,Sivaji Bandyopadhyay,Malaya Dutta Borah,Dalton Meitei Thounaojam
Publisher : Springer Nature
Release : 2020-11-27
ISBN : 3030626253
Language : En, Es, Fr & De

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Book Description :

This book constitutes refereed proceedings of the First International First International Conference on Big Data, Machine Learning, and Applications, BigDML 2019, held in Silchar, India, in December. The 6 full papers and 3 short papers were carefully reviewed and selected from 152 submissions. The papers present research on such topics as computing methodology; machine learning; artificial intelligence; information systems; security and privacy.

Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design

Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design Book
Author : Sanjeev Kumar Singh
Publisher : Springer Nature
Release : 2021-02-02
ISBN : 9811589364
Language : En, Es, Fr & De

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Book Description :

This book presents various computer-aided drug discovery methods for the design and development of ligand and structure-based drug molecules. A wide variety of computational approaches are now being used in various stages of drug discovery and development, as well as in clinical studies. Yet, despite the rapid advances in computer software and hardware, combined with the exponential growth in the available biological information, there are many challenges that still need to be addressed, as this book shows. In turn, it shares valuable insights into receptor-ligand interactions in connection with various biological functions and human diseases. The book discusses a wide range of phylogenetic methods and highlights the applications of Molecular Dynamics Simulation in the drug discovery process. It also explores the application of quantum mechanics in order to provide better accuracy when calculating protein-ligand binding interactions and predicting binding affinities. In closing, the book provides illustrative descriptions of major challenges associated with computer-aided drug discovery for the development of therapeutic drugs. Given its scope, it offers a valuable asset for life sciences researchers, medicinal chemists and bioinformaticians looking for the latest information on computer-aided methodologies for drug development, together with their applications in drug discovery.

Chemometrics and Cheminformatics in Aquatic Toxicology

Chemometrics and Cheminformatics in Aquatic Toxicology Book
Author : Kunal Roy
Publisher : John Wiley & Sons
Release : 2022-01-06
ISBN : 1119681596
Language : En, Es, Fr & De

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Book Description :

Explore chemometric and cheminformatic techniques and tools in aquatic toxicology Chemometrics and Cheminformatics in Aquatic Toxicology delivers an exploration of the existing and emerging problems of contamination of the aquatic environment through various metal and organic pollutants, including industrial chemicals, pharmaceuticals, cosmetics, biocides, nanomaterials, pesticides, surfactants, dyes, and more. The book discusses different chemometric and cheminformatic tools for non-experts and their application to the analysis and modeling of toxicity data of chemicals to various aquatic organisms. You’ll learn about a variety of aquatic toxicity databases and chemometric software tools and webservers as well as practical examples of model development, including illustrations. You’ll also find case studies and literature reports to round out your understanding of the subject. Finally, you’ll learn about tools and protocols including machine learning, data mining, and QSAR and ligand-based chemical design methods. Readers will also benefit from the inclusion of: A thorough introduction to chemometric and cheminformatic tools and techniques, including machine learning and data mining An exploration of aquatic toxicity databases, chemometric software tools, and webservers Practical examples and case studies to highlight and illustrate the concepts contained within the book A concise treatment of chemometric and cheminformatic tools and their application to the analysis and modeling of toxicity data Perfect for researchers and students in chemistry and the environmental and pharmaceutical sciences, Chemometrics and Cheminformatics in Aquatic Toxicology will also earn a place in the libraries of professionals in the chemical industry and regulators whose work involves chemometrics.

A Practical Guide to Pharmacological Biotechnology

A Practical Guide to Pharmacological Biotechnology Book
Author : Jayanta Kumar Patra,Swagat Kumar Das,Gitishree Das,Hrudayanath Thatoi
Publisher : Springer
Release : 2019-03-25
ISBN : 9811363552
Language : En, Es, Fr & De

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Book Description :

Pharmacological biotechnology is applied to and used to study drug development, working mechanisms, diagnosis, and therapies. This textbook covers the whole range of experiments related to pharmacology. It also contains basic laboratory safety guidelines along with the basic calculations and formulas used in a laboratory. Each chapter starts with an introduction/theory into the basic approach followed by detailed methods sections with easy-to-follow protocols and comprehensive troubleshooting, calculations and possible questions for examination. The target group is researchers who are studying pharmacological biotechnology in the laboratory.

A Practical Guide To Cancer Systems Biology

A Practical Guide To Cancer Systems Biology Book
Author : Juan Hsueh-fen,Huang Hsuan-cheng
Publisher : World Scientific
Release : 2017-11-29
ISBN : 9813229160
Language : En, Es, Fr & De

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Book Description :

Systems biology combines computational and experimental approaches to analyze complex biological systems and focuses on understanding functional activities from a systems-wide perspective. It provides an iterative process of experimental measurements, data analysis, and computational simulation to model biological behavior. This book provides explained protocols for high-throughput experiments and computational analysis procedures central to cancer systems biology research and education. Readers will learn how to generate and analyze high-throughput data, therapeutic target protein structure modeling and docking simulation for drug discovery. This is the first practical guide for students and scientists who wish to become systems biologists or utilize the approach for cancer research. Contents: Introduction to Cancer Systems Biology (Hsueh-Fen Juan and Hsuan-Cheng Huang)Transcriptome Analysis: Library Construction (Hsin-Yi Chang and Hsueh-Fen Juan)Quantitative Proteome: The Isobaric Tags for Relative and Absolute Quantitation (iTRAQ) (Yi-Hsuan Wu and Hsueh-Fen Juan)Phosphoproteome: Sample Preparation (Chia-Wei Hu and Hsueh-Fen Juan)Transcriptomic Data Analysis: RNA-Seq Analysis Using Galaxy (Chia-Lang Hsu and Chantal Hoi Yin Cheung)Proteomic Data Analysis: Functional Enrichment (Hsin-Yi Chang and Hsueh-Fen Juan)Phosphorylation Data Analysis (Chia-Lang Hsu and Wei-Hsuan Wang)Pathway and Network Analysis (Chen-Tsung Huang and Hsueh-Fen Juan)Dynamic Modeling (Yu-Chao Wang)Protein Structure Modeling (Chia-Hsien Lee and Hsueh-Fen Juan)Docking Simulation (Chia-Hsien Lee and Hsueh-Fen Juan) Readership: Graduate students and researchers entering the cancer systems biology field. Keywords: Systems Biology;Transcriptomics;Proteomics;Network Biology;Dynamic Modeling;Protein Structure Modeling;Docking Simulation;BioinformaticsReview: Key Features: Written by two active researchers in the fieldCovers both experimental and computational areas in cancer systems biologyStep-by-step instructions help beginners who are interested in creating biological data and analyzing the data by themselvesReaders will gain the skills to generate and analyze omics data and discover potential therapeutic targets and drug candidates

A Practical Guide to Assay Development and High Throughput Screening in Drug Discovery

A Practical Guide to Assay Development and High Throughput Screening in Drug Discovery Book
Author : Taosheng Chen
Publisher : CRC Press
Release : 2009-12-21
ISBN : 1420070517
Language : En, Es, Fr & De

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Book Description :

The development of suitable assays, the integration of appropriate technology, and the effective management of the essential infrastructure are all critical to the success of any high-throughput screening (HTS) endeavor. However, few scientists have the multidisciplinary experience needed to control all aspects of an HTS drug discovery project. A P

Computational Drug Design

Computational Drug Design Book
Author : D. C. Young
Publisher : John Wiley & Sons
Release : 2009-01-28
ISBN : 9780470451847
Language : En, Es, Fr & De

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Book Description :

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.

Targeted Intracellular Drug Delivery by Receptor Mediated Endocytosis

Targeted Intracellular Drug Delivery by Receptor Mediated Endocytosis Book
Author : Padma V. Devarajan,Prajakta Dandekar,Anisha A. D'Souza
Publisher : Springer Nature
Release : 2019-11-09
ISBN : 3030291685
Language : En, Es, Fr & De

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Book Description :

This book elaborates on drug delivery targeting via intracellular delivery, specifically through the Receptor Mediated Endocytosis (RME) approach, due to the involvement of cellular receptors in various grave diseases. Targeted delivery relies on two basic approaches, passive and active targeting. While passive targeting approaches have shown great promise, the improved selectivity achieved with active targeting approaches has resulted in significantly higher efficacy. Interestingly there are numerous strategies for active targeting, many of which are already highlighted in , Targeted Drug Delivery: Concepts and Applications. Nevertheless an exciting and practical strategy for active targeting, which could enable high intracellular delivery, is through exploitation of RME. Cells in the body express receptors to enable various physiological and biochemical processes. As a result, many of these receptors are overexpressed in pathological conditions, or newer receptors expressed due to defective cellular functioning. RME is based on exploitation of such receptors to achieve intracellular delivery. While targeted delivery can have manifold applications, in this book we focus on two major and challenging therapeutic areas; i) Cancer and ii) Infectious Diseases. Targeted Intracellular Drug Delivery by Receptor Medicated Endocytosis discusses the major receptors that are useful for targeted delivery for these afflictions. A major section of this book is dedicated to details regarding their occurrence and location, the recognition domain of the receptor, structure activity relationship of substrate /ligand for selective binding, ligands explored, antagonists for ligand binding and relevance of these aspects for therapy of cancer and infectious diseases. These facets are elucidated with the help of specific examples from academic research and also emphasize commercial products, wherever relevant. In vitro cellular models relied on for assessing receptor mediated cellular targeting and in vivo models depicting clinical efficacy are focused on in a separate section. Finally, we briefly discuss the regulatory and toxicity issues that may be associated specifically with the RME approach of intracellular drug delivery.

A Practical Guide to Scientific Data Analysis

A Practical Guide to Scientific Data Analysis Book
Author : David J. Livingstone
Publisher : John Wiley & Sons
Release : 2009-12-10
ISBN : 047068481X
Language : En, Es, Fr & De

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Book Description :

Inspired by the author's need for practical guidance in the processes of data analysis, A Practical Guide to Scientific Data Analysis has been written as a statistical companion for the working scientist. This handbook of data analysis with worked examples focuses on the application of mathematical and statistical techniques and the interpretation of their results. Covering the most common statistical methods for examining and exploring relationships in data, the text includes extensive examples from a variety of scientific disciplines. The chapters are organised logically, from planning an experiment, through examining and displaying the data, to constructing quantitative models. Each chapter is intended to stand alone so that casual users can refer to the section that is most appropriate to their problem. Written by a highly qualified and internationally respected author this text: Presents statistics for the non-statistician Explains a variety of methods to extract information from data Describes the application of statistical methods to the design of “performance chemicals” Emphasises the application of statistical techniques and the interpretation of their results Of practical use to chemists, biochemists, pharmacists, biologists and researchers from many other scientific disciplines in both industry and academia.

A Comprehensive Guide to Toxicology in Preclinical Drug Development

A Comprehensive Guide to Toxicology in Preclinical Drug Development Book
Author : Ali S. Faqi
Publisher : Academic Press
Release : 2012-11-16
ISBN : 0123878152
Language : En, Es, Fr & De

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Book Description :

A Comprehensive Guide to Toxicology in Preclinical Drug Development is a resource for toxicologists in industry and regulatory settings, as well as directors working in contract resource organizations, who need a thorough understanding of the drug development process. Incorporating real-life case studies and examples, the book is a practical guide that outlines day-to-day activities and experiences in preclinical toxicology. This multi-contributed reference provides a detailed picture of the complex and highly interrelated activities of preclinical toxicology in both small molecules and biologics. The book discusses discovery toxicology and the international guidelines for safety evaluation, and presents traditional and nontraditional toxicology models. Chapters cover development of vaccines, oncology drugs, botanic drugs, monoclonal antibodies, and more, as well as study development and personnel, the role of imaging in preclinical evaluation, and supporting materials for IND applications. By incorporating the latest research in this area and featuring practical scenarios, this reference is a complete and actionable guide to all aspects of preclinical drug testing. Chapters written by world-renowned contributors who are experts in their fields Includes the latest research in preclinical drug testing and international guidelines Covers preclinical toxicology in small molecules and biologics in one single source

A Comprehensive Guide to Toxicology in Nonclinical Drug Development

A Comprehensive Guide to Toxicology in Nonclinical Drug Development Book
Author : Ali S. Faqi
Publisher : Academic Press
Release : 2016-11-03
ISBN : 0128036214
Language : En, Es, Fr & De

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Book Description :

A Comprehensive Guide to Toxicology in Nonclinical Drug Development, Second Edition, is a valuable reference designed to provide a complete understanding of all aspects of nonclinical toxicology in the development of small molecules and biologics. This updated edition has been reorganized and expanded to include important topics such as stem cells in nonclinical toxicology, inhalation and dermal toxicology, pitfalls in drug development, biomarkers in toxicology, and more. Thoroughly updated to reflect the latest scientific advances and with increased coverage of international regulatory guidelines, this second edition is an essential and practical resource for all toxicologists involved in nonclinical testing in industry, academic, and regulatory settings. Provides unique content that is not always covered together in one comprehensive resource, including chapters on stem cells, abuse liability, biomarkers, inhalation toxicology, biostatistics, and more Updated with the latest international guidelines for nonclinical toxicology in both small and large molecules Incorporates practical examples in order to illustrate day-to-day activities and the expectations associated with working in nonclinical toxicology

A Practical Guide to Combinatorial Chemistry

A Practical Guide to Combinatorial Chemistry Book
Author : Anthony W. Czarnik
Publisher : Acs Professional Reference Boo
Release : 1997
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Combinatorial chemistry is the ability to simultaneously synthesize vast numbers of diverse compounds. Its techniques have revolutionized the drug discovery process, and are widely used throughout the biotechnology community. Aimed at a wide audience, this text is a down-to-earth introductionto small molecule combinatorial chemistry. It uses a tutorial approach to provide a detailed survey of solid-phase peptide synthesis and solution-phase synthesis. It also reviews current automated approaches and equipment for both solid- and solution-phase library synthesis.

Fragment Based Drug Discovery

Fragment Based Drug Discovery Book
Author : Edward R. Zartler,Michael Shapiro
Publisher : John Wiley & Sons
Release : 2008-11-20
ISBN : 0470721561
Language : En, Es, Fr & De

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Book Description :

Fragment-based drug discovery (FBDD) is a new paradigm in drug discovery that utilizes very small molecules - fragments of larger molecules. It is a faster, cheaper, smarter way to do drug discovery, as shown by the number of pharmaceutical companies that have embraced this approach and the biotechnology companies who use fragments as their sole source of drug discovery. Fragment-Based Drug Discovery: A Practical Approach is a guide to the techniques and practice of using fragments in drug screening. The emphasis is on practical guidance, with procedures, case studies, practical tips, and contributions from industry. Topics covered include: an introduction to fragment based drug discovery, why using fragments is a more efficient process than predominant models, and what it means to have a successful FBDD effort. setting up an FBDD project library building and production NMR in fragment screening and follow up application of protein-ligand NOE matching to the rapid evaluation of fragment binding poses target immobilized NMR screening: validation and extension to membrane proteins in situ fragment-based medicinal chemistry: screening by mass spectrometry computational approaches to fragment and substructure discovery and evaluation virtual fragment scanning: current trends, applications and web based tools fragment-based lead discovery using covalent capture methods case study from industry: the identification of high affinity beta-secretase inhibitors using fragment-based lead generation With contributions from industry experts who have successfully set up an industrial fragment-based research program, Fragment-Based Drug Discovery: A Practical Approach offers essential advice to anyone embarking on drug discovery using fragments and those looking for a new approach to screening for drugs.

Development of Innovative Drugs via Modeling with MATLAB

Development of Innovative Drugs via Modeling with MATLAB Book
Author : Ronald Gieschke,Daniel Serafin
Publisher : Springer Science & Business Media
Release : 2013-11-27
ISBN : 3642397654
Language : En, Es, Fr & De

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Book Description :

The development of innovative drugs is becoming more difficult while relying on empirical approaches. This inspired all major pharmaceutical companies to pursue alternative model-based paradigms. The key question is: How to find innovative compounds and, subsequently, appropriate dosage regimens? Written from the industry perspective and based on many years of experience, this book offers: - Concepts for creation of drug-disease models, introduced and supplemented with extensive MATLAB programs - Guidance for exploration and modification of these programs to enhance the understanding of key principles - Usage of differential equations to pharmacokinetic, pharmacodynamic and (patho-) physiologic problems thereby acknowledging their dynamic nature - A range of topics from single exponential decay to adaptive dosing, from single subject exploration to clinical trial simulation, and from empirical to mechanistic disease modeling. Students with an undergraduate mathematical background or equivalent education, interest in life sciences and skills in a high-level programming language such as MATLAB, are encouraged to engage in model-based pharmaceutical research and development.

Small Animal Imaging

Small Animal Imaging Book
Author : Fabian Kiessling,Bernd J. Pichler
Publisher : Springer Science & Business Media
Release : 2010-11-29
ISBN : 3642129455
Language : En, Es, Fr & De

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Book Description :

Small animal imaging has been recognized as an important tool in preclinical research. Nevertheless, the results of non-invasive imaging are often disappointing owing to choice of a suboptimal imaging modality and/or shortcomings in study design, experimental setup, and data evaluation. This textbook is a practical guide to the use of non-invasive imaging in preclinical research. Each of the available imaging modalities is discussed in detail, with the assistance of numerous informative illustrations. In addition, many useful hints are provided on the installation of a small animal unit, study planning, animal handling, and the cost-effective performance of small animal imaging. Cross-calibration methods, data postprocessing, and special imaging applications are also considered in depth. This is the first book to cover all the practical basics in small animal imaging, and it will prove an invaluable aid for researchers, students, and technicians.

Carbohydrates as Drugs

Carbohydrates as Drugs Book
Author : Peter H. Seeberger,Christoph Rademacher
Publisher : Springer
Release : 2014-11-14
ISBN : 3319086758
Language : En, Es, Fr & De

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Book Description :

Medicinal chemistry is both science and art. The science of medicinal chemistry offers mankind one of its best hopes for improving the quality of life. The art of medicinal chemistry continues to challenge its practitioners with the need for both intuition and experience to discover new drugs. Hence sharing the experience of drug research is uniquely beneficial to the field of medicinal chemistry. Drug research requires interdisciplinary team-work at the interface between chemistry, biology and medicine. Therefore, the topic-related series Topics in Medicinal Chemistry covers all relevant aspects of drug research, e.g. pathobiochemistry of diseases, identification and validation of (emerging) drug targets, structural biology, drugability of targets, drug design approaches, chemogenomics, synthetic chemistry including combinatorial methods, bioorganic chemistry, natural compounds, high-throughput screening, pharmacological in vitro and in vivo investigations, drug-receptor interactions on the molecular level, structure-activity relationships, drug absorption, distribution, metabolism, elimination, toxicology and pharmacogenomics. In general, special volumes are edited by well known guest editors.

Pharmaceutical Preformulation and Formulation

Pharmaceutical Preformulation and Formulation Book
Author : Mark Gibson
Publisher : CRC Press
Release : 2016-04-19
ISBN : 1420073184
Language : En, Es, Fr & De

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Book Description :

Pharmaceutical Preformulation and Formulation: A Practical Guide from Candidate Drug Selection to Commercial Dosage Form reflects the mounting pressure on pharmaceutical companies to accelerate the new drug development and launch process, as well as the shift from developing small molecules to the growth of biopharmaceuticals. The book meets the need for advanced information for drug preformulation and formulation and addresses the current trends in the continually evolving pharmaceutical industry. Topics include: Candidate drug selection Drug discovery and development Preformulation predictions and drug selections Product design to commercial dosage form Biopharmaceutical support in formulation Development The book is ideal for practitioners working in the pharmaceutical arena—including R&D scientists, technicians, and managers—as well as for undergraduate and postgraduate courses in industrial pharmacy and pharmaceutical technology.