Small Molecule Drug Discovery

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Publisher : Elsevier
ISBN 13 : 0128183500
Total Pages : 358 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Small Molecule Drug Discovery by : Andrea Trabocchi

Download or read book Small Molecule Drug Discovery written by Andrea Trabocchi and published by Elsevier. This book was released on 2019-11-23 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt: Small Molecule Drug Discovery: Methods, Molecules and Applications presents the methods used to identify bioactive small molecules, synthetic strategies and techniques to produce novel chemical entities and small molecule libraries, chemoinformatics to characterize and enumerate chemical libraries, and screening methods, including biophysical techniques, virtual screening and phenotypic screening. The second part of the book gives an overview of privileged cyclic small molecules and major classes of natural product-derived small molecules, including carbohydrate-derived compounds, peptides and peptidomimetics, and alkaloid-inspired compounds. The last section comprises an exciting collection of selected case studies on drug discovery enabled by small molecules in the fields of cancer research, CNS diseases and infectious diseases. The discovery of novel molecular entities capable of specific interactions represents a significant challenge in early drug discovery. Small molecules are low molecular weight organic compounds that include natural products and metabolites, as well as drugs and other xenobiotics. When the biological target is well defined and understood, the rational design of small molecule ligands is possible. Alternatively, small molecule libraries are being used for unbiased assays for complex diseases where a target is unknown or multiple factors contribute to a disease pathology. Outlines modern concepts and synthetic strategies underlying the building of small molecules and their chemical libraries useful for drug discovery Provides modern biophysical methods to screening small molecule libraries, including high-throughput screening, small molecule microarrays, phenotypic screening and chemical genetics Presents the most advanced chemoinformatics tools to characterize the structural features of small molecule libraries in terms of chemical diversity and complexity, also including the application of virtual screening approaches Gives an overview of structural features and classification of natural product-derived small molecules, including carbohydrate derivatives, peptides and peptidomimetics, and alkaloid-inspired small molecules

Introduction to Biological and Small Molecule Drug Research and Development

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Publisher : Academic Press
ISBN 13 : 0123977703
Total Pages : 472 pages
Book Rating : 4.1/5 (239 download)

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Book Synopsis Introduction to Biological and Small Molecule Drug Research and Development by : C. Robin Ganellin

Download or read book Introduction to Biological and Small Molecule Drug Research and Development written by C. Robin Ganellin and published by Academic Press. This book was released on 2013-05-07 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Biological and Small Molecule Drug Research and Development provides, for the first time, an introduction to the science behind successful pharmaceutical research and development programs. The book explains basic principles, then compares and contrasts approaches to both biopharmaceuticals (proteins) and small molecule drugs, presenting an overview of the business and management issues of these approaches. The latter part of the book provides carefully selected real-life case studies illustrating how the theory presented in the first part of the book is actually put into practice. Studies include Herceptin/T-DM1, erythropoietin (Epogen/Eprex/NeoRecormon), anti-HIV protease inhibitor Darunavir, and more. Introduction to Biological and Small Molecule Drug Research and Development is intended for late-stage undergraduates or postgraduates studying chemistry (at the biology interface), biochemistry, medicine, pharmacy, medicine, or allied subjects. The book is also useful in a wide variety of science degree courses, in post-graduate taught material (Masters and PhD), and as basic background reading for scientists in the pharmaceutical industry. For the first time, the fundamental scientific principles of biopharmaceuticals and small molecule chemotherapeutics are discussed side-by-side at a basic level Edited by three senior scientists with over 100 years of experience in drug research who have compiled the best scientific comparison of small molecule and biopharmaceuticals approaches to new drugs Illustrated with key examples of important drugs that exemplify the basic principles of pharmaceutical drug research and development

Natural Small Molecule Drugs from Plants

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Publisher : Springer
ISBN 13 : 9811080224
Total Pages : 741 pages
Book Rating : 4.8/5 (11 download)

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Book Synopsis Natural Small Molecule Drugs from Plants by : Guan-Hua Du

Download or read book Natural Small Molecule Drugs from Plants written by Guan-Hua Du and published by Springer. This book was released on 2018-11-19 with total page 741 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book discusses 120 types of natural, small-molecule drugs derived from plants. They are grouped into 7 parts according their clinical uses, such as drugs for cardiovascular diseases, for metabolic diseases, for neuropsychiatric diseases, for immune-mediated inflammatory diseases, anti-tumor drugs, and drugs for parasites and bacterial infection. Each chapter systematically summarizes one drug, including its physicochemical properties, sources, pharmacological effects and clinical applications. To help readers understand the drug better, the research and pharmacological activity for each drug is also described, which serves as a salutary lesson for future drug development. Written by frontline researchers, teachers and clinicians working in field of pharmacy and pharmacology it provides an overview of natural, small-molecule drugs derived from plants for researchers in the field.

Small Molecule Medicinal Chemistry

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Publisher : John Wiley & Sons
ISBN 13 : 1118771605
Total Pages : 546 pages
Book Rating : 4.1/5 (187 download)

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Book Synopsis Small Molecule Medicinal Chemistry by : Werngard Czechtizky

Download or read book Small Molecule Medicinal Chemistry written by Werngard Czechtizky and published by John Wiley & Sons. This book was released on 2015-11-02 with total page 546 pages. Available in PDF, EPUB and Kindle. Book excerpt: Stressing strategic and technological solutions to medicinal chemistry challenges, this book presents methods and practices for optimizing the chemical aspects of drug discovery. Chapters discuss benefits, challenges, case studies, and industry perspectives for improving drug discovery programs with respect to quality and costs. • Focuses on small molecules and their critical role in medicinal chemistry, reviewing chemical and economic advantages, challenges, and trends in the field from industry perspectives • Discusses novel approaches and key topics, like screening collection enhancement, risk sharing, HTS triage, new lead finding approaches, diversity-oriented synthesis, peptidomimetics, natural products, and high throughput medicinal chemistry approaches • Explains how to reduce design-make-test cycle times by integrating medicinal chemistry, physical chemistry, and ADME profiling techniques • Includes descriptive case studies, examples, and applications to illustrate new technologies and provide step-by-step explanations to enable them in a laboratory setting

Encyclopedia of Cancer

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Publisher : Springer Science & Business Media
ISBN 13 : 3540368477
Total Pages : 3307 pages
Book Rating : 4.5/5 (43 download)

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Book Synopsis Encyclopedia of Cancer by : Manfred Schwab

Download or read book Encyclopedia of Cancer written by Manfred Schwab and published by Springer Science & Business Media. This book was released on 2008-09-23 with total page 3307 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive encyclopedic reference provides rapid access to focused information on topics of cancer research for clinicians, research scientists and advanced students. Given the overwhelming success of the first edition, which appeared in 2001, and fast development in the different fields of cancer research, it has been decided to publish a second fully revised and expanded edition. With an A-Z format of over 7,000 entries, more than 1,000 contributing authors provide a complete reference to cancer. The merging of different basic and clinical scientific disciplines towards the common goal of fighting cancer makes such a comprehensive reference source all the more timely.

Improving and Accelerating Therapeutic Development for Nervous System Disorders

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Publisher : National Academies Press
ISBN 13 : 0309292492
Total Pages : 118 pages
Book Rating : 4.3/5 (92 download)

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Book Synopsis Improving and Accelerating Therapeutic Development for Nervous System Disorders by : Institute of Medicine

Download or read book Improving and Accelerating Therapeutic Development for Nervous System Disorders written by Institute of Medicine and published by National Academies Press. This book was released on 2014-02-06 with total page 118 pages. Available in PDF, EPUB and Kindle. Book excerpt: Improving and Accelerating Therapeutic Development for Nervous System Disorders is the summary of a workshop convened by the IOM Forum on Neuroscience and Nervous System Disorders to examine opportunities to accelerate early phases of drug development for nervous system drug discovery. Workshop participants discussed challenges in neuroscience research for enabling faster entry of potential treatments into first-in-human trials, explored how new and emerging tools and technologies may improve the efficiency of research, and considered mechanisms to facilitate a more effective and efficient development pipeline. There are several challenges to the current drug development pipeline for nervous system disorders. The fundamental etiology and pathophysiology of many nervous system disorders are unknown and the brain is inaccessible to study, making it difficult to develop accurate models. Patient heterogeneity is high, disease pathology can occur years to decades before becoming clinically apparent, and diagnostic and treatment biomarkers are lacking. In addition, the lack of validated targets, limitations related to the predictive validity of animal models - the extent to which the model predicts clinical efficacy - and regulatory barriers can also impede translation and drug development for nervous system disorders. Improving and Accelerating Therapeutic Development for Nervous System Disorders identifies avenues for moving directly from cellular models to human trials, minimizing the need for animal models to test efficacy, and discusses the potential benefits and risks of such an approach. This report is a timely discussion of opportunities to improve early drug development with a focus toward preclinical trials.

Structural Biology in Drug Discovery

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Publisher : John Wiley & Sons
ISBN 13 : 1118900502
Total Pages : 1367 pages
Book Rating : 4.1/5 (189 download)

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Book Synopsis Structural Biology in Drug Discovery by : Jean-Paul Renaud

Download or read book Structural Biology in Drug Discovery written by Jean-Paul Renaud and published by John Wiley & Sons. This book was released on 2020-01-09 with total page 1367 pages. Available in PDF, EPUB and Kindle. Book excerpt: With the most comprehensive and up-to-date overview of structure-based drug discovery covering both experimental and computational approaches, Structural Biology in Drug Discovery: Methods, Techniques, and Practices describes principles, methods, applications, and emerging paradigms of structural biology as a tool for more efficient drug development. Coverage includes successful examples, academic and industry insights, novel concepts, and advances in a rapidly evolving field. The combined chapters, by authors writing from the frontlines of structural biology and drug discovery, give readers a valuable reference and resource that: Presents the benefits, limitations, and potentiality of major techniques in the field such as X-ray crystallography, NMR, neutron crystallography, cryo-EM, mass spectrometry and other biophysical techniques, and computational structural biology Includes detailed chapters on druggability, allostery, complementary use of thermodynamic and kinetic information, and powerful approaches such as structural chemogenomics and fragment-based drug design Emphasizes the need for the in-depth biophysical characterization of protein targets as well as of therapeutic proteins, and for a thorough quality assessment of experimental structures Illustrates advances in the field of established therapeutic targets like kinases, serine proteinases, GPCRs, and epigenetic proteins, and of more challenging ones like protein-protein interactions and intrinsically disordered proteins

Introduction to Biological and Small Molecule Drug Research and Development

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Publisher : Elsevier Inc. Chapters
ISBN 13 : 0128061936
Total Pages : 472 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Introduction to Biological and Small Molecule Drug Research and Development by : Michael Stocks

Download or read book Introduction to Biological and Small Molecule Drug Research and Development written by Michael Stocks and published by Elsevier Inc. Chapters. This book was released on 2013-05-07 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: Drug discovery of small molecules from target selection through to clinical evaluation is a very complex, challenging but rewarding area of drug discovery. There are many obstacles along the journey from initial hit-finding activities, through optimization of compounds and eventually to delivery of robust candidate drugs (CDs) for clinical evaluation. This chapter presents key issues and literature solutions with respect to the optimization of hits into CDs. Details of the key hit-finding activities namely high-throughput screening, virtual screening, natural products, fragment-based drug discovery and fast-follower approaches are discussed. Key aspects of compound quality such as lipophilicity, solubility, drug metabolism and pharmacokinetic, plasma protein binding and cytochrome P450 inhibition/induction are discussed as well as potential safety liabilities such as human ether-a-go-go related gene, genotoxicity and phospholipidosis, Finally successful hit-to-lead and lead optimization case studies are presented to illustrate and highlight the key principles.

Essential Metals in Medicine: Therapeutic Use and Toxicity of Metal Ions in the Clinic

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Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110526980
Total Pages : 640 pages
Book Rating : 4.1/5 (15 download)

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Book Synopsis Essential Metals in Medicine: Therapeutic Use and Toxicity of Metal Ions in the Clinic by : Peggy L. Carver

Download or read book Essential Metals in Medicine: Therapeutic Use and Toxicity of Metal Ions in the Clinic written by Peggy L. Carver and published by Walter de Gruyter GmbH & Co KG. This book was released on 2019-01-14 with total page 640 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 19, entitled Essential Metals in Medicine: Therapeutic Use and Toxicity of Metal Ions in the Clinic of the series Metal Ions in Life Sciences centers on the role of metal ions in clinical medicine. Metal ions are tightly regulated in human health: while essential to life, they can be toxic as well. Following an introductory chapter briefly discussing several important metal-related drugs and diseases and a chapter about drug development, the focus is fi rst on iron: its essentiality for pathogens and humans as well as its toxicity. Chelation therapy is addressed in the context of thalassemia, its relationship to neurodegenerative diseases and also the risks connected with iron administration are pointed out. A subject of intense debate is the essentiality of chromium and vanadium. For example, chromium(III) compounds are taken as a nutritional supplement by athletes and bodybuilders; in contrast, chromate, Cr(VI), is toxic and a carcinogen for humans. The benefi cial and toxic effects of manganese, cobalt, and copper on humans are discussed. The need for antiparasitic agents is emphasized as well as the clinical aspects of metal-containing antidotes for cyanide poisoning. In addition to the essential and possibly essential ones, also other metal ions play important roles in human health, causing harm (like the metalloid arsenic, lead or cadmium) or being used in diagnosis or treatment of human diseases, like gadolinium, gallium, lithium, gold, silver or platinum. The impact of this vibrant research area on metals in the clinic is provided in 14 stimulating chapters, written by internationally recognized experts from the Americas, Europe and China, and is manifested by approximately 2000 references, and about 90 illustrations and tables. Essential Metals in Medicine: Therapeutic Use and Toxicity of Metal Ions in the Clinic is an essential resource for scientists working in the wide range from pharmacology, enzymology, material sciences, analytical, organic, and inorganic biochemistry all the way through to medicine ... not forgetting that it also provides excellent information for teaching.

Fragment-based Approaches in Drug Discovery

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Publisher : John Wiley & Sons
ISBN 13 : 3527608605
Total Pages : 391 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Fragment-based Approaches in Drug Discovery by : Wolfgang Jahnke

Download or read book Fragment-based Approaches in Drug Discovery written by Wolfgang Jahnke and published by John Wiley & Sons. This book was released on 2006-12-13 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: This first systematic summary of the impact of fragment-based approaches on the drug development process provides essential information that was previously unavailable. Adopting a practice-oriented approach, this represents a book by professionals for professionals, tailor-made for drug developers in the pharma and biotech sector who need to keep up-to-date on the latest technologies and strategies in pharmaceutical ligand design. The book is clearly divided into three sections on ligand design, spectroscopic techniques, and screening and drug discovery, backed by numerous case studies.

Implantable Technologies

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Publisher : Royal Society of Chemistry
ISBN 13 : 1839165367
Total Pages : 323 pages
Book Rating : 4.8/5 (391 download)

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Book Synopsis Implantable Technologies by : Ved Srivastava

Download or read book Implantable Technologies written by Ved Srivastava and published by Royal Society of Chemistry. This book was released on 2021-10-20 with total page 323 pages. Available in PDF, EPUB and Kindle. Book excerpt: Implantable technologies allow for a sustained control over the release of pharmaceuticals into the bloodstream thereby achieving a controlled concentration with the potential to minimise side-effects while increasing patient compliance. Significant progress has been made in various alternative implantable delivery technologies, notably in intraocular and subcutaneous devices. Despite success in research and clinical studies, long-term clinical efficacy may be more limited and different aspects related to drug development and commercialization using these technologies are not well understood or practiced in the commercial setting. This book provides a comprehensive and cohesive picture of the latest in the field while also outlining the opportunities and challenges in implantable technology. Implantable Technologies: Pepties and Biologic Drug Development is an ideal reference for any postgraduate or researcher interested in utilising implantable technologies and novel routes of drug administration. The book will also be of interest to those involved in formulation and clinical application for a wide array of disease areas in addition to more established paradigms such as diabetes and pain management.

Engineering the Microbial Platform for the Production of Biologics and Small-Molecule Medicines

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Publisher : Frontiers Media SA
ISBN 13 : 2889632539
Total Pages : 222 pages
Book Rating : 4.8/5 (896 download)

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Book Synopsis Engineering the Microbial Platform for the Production of Biologics and Small-Molecule Medicines by : Dipesh Dhakal

Download or read book Engineering the Microbial Platform for the Production of Biologics and Small-Molecule Medicines written by Dipesh Dhakal and published by Frontiers Media SA. This book was released on 2019-12-23 with total page 222 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Macrocycles in Drug Discovery

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Publisher : Royal Society of Chemistry
ISBN 13 : 1849737010
Total Pages : 526 pages
Book Rating : 4.8/5 (497 download)

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Book Synopsis Macrocycles in Drug Discovery by : Jeremy I Levin

Download or read book Macrocycles in Drug Discovery written by Jeremy I Levin and published by Royal Society of Chemistry. This book was released on 2015 with total page 526 pages. Available in PDF, EPUB and Kindle. Book excerpt: This series provides a comprehensive resource for postgraduate students and for scientists in academia or industry wanting to learn topics outside their own areas of expertise.

The Science and Business of Drug Discovery

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Author :
Publisher : Springer Nature
ISBN 13 : 3030578143
Total Pages : 401 pages
Book Rating : 4.0/5 (35 download)

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Book Synopsis The Science and Business of Drug Discovery by : Edward D. Zanders

Download or read book The Science and Business of Drug Discovery written by Edward D. Zanders and published by Springer Nature. This book was released on 2020-11-09 with total page 401 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Science and Business of Drug Discovery is written for those who want to learn about the biopharmaceutical industry and its products whatever their level of technical knowledge. Its aim is to demystify the jargon used in drug development, but in a way that avoids over simplification and the resulting loss of key information. Each of the twenty chapters is illustrated with figures and tables which clarify some of the more technical points being made. Also included is a drug discovery case history which draws the relevant material together into a single chapter. In recognizing that it is difficult to navigate through the many external resources dealing with drug development, the book has been written to guide the reader towards the most appropriate information sources, including those listed in the two appendices. The following topics are covered: Different types of drugs: from small molecules to stem cells Background to chemistry of small and large molecules Historical background to drug discovery, pharmacology and biotechnology The drug discovery pipeline: from target discovery to marketed medicine Commercial aspects of drug discovery Challenges to the biopharmaceutical industry and its responses Material of specific interest to technology transfer executives, recruiters and pharmaceutical translators

Breaking Tolerance to Pancreatic Cancer Unresponsiveness to Chemotherapy

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Publisher : Academic Press
ISBN 13 : 0128176628
Total Pages : 223 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Breaking Tolerance to Pancreatic Cancer Unresponsiveness to Chemotherapy by : Ganji Purnachandra Nagaraju

Download or read book Breaking Tolerance to Pancreatic Cancer Unresponsiveness to Chemotherapy written by Ganji Purnachandra Nagaraju and published by Academic Press. This book was released on 2019-02-26 with total page 223 pages. Available in PDF, EPUB and Kindle. Book excerpt: Breaking Tolerance to Pancreatic Cancer Unresponsiveness to Chemotherapy edited by Dr. Nagaraju, PhD., DSc. focuses on overriding the resistance from chemotherapeutic drugs with a broader range of treatment options. It particularly focuses on stroma, tumor microenvironment, stem cells, stellate cells, transcription factors, growth factors, and important signaling pathways. This volume discusses topics such as pancreatic cancer biology, current therapeutic options, EMT, chemotherapy resistance mechanisms, and genetic manipulations and natural products to enhance the sensitivity of pancreatic cancer to chemotherapy. Additionally, it discusses small targeted molecules and pancreatic cancer trials, and nanotechnology-based drug delivery. Breaking Tolerance to Pancreatic Cancer Unresponsiveness to Chemotherapy is a valuable source for researchers and advanced students in cancer and oncology as well as clinicians and medical students who are interested in learning more about ways to break pancreatic cancer resistance to chemotherapy. Modulates the biologic properties of stroma in pancreatic cancer by targeting the several chemotherapy resistance mechanisms to impede their malignant property by introducing new strategies and drugs Provides information about on-going research as well as clinical data on pancreatic cancer and detailed descriptions about therapeutic options for easy understanding Utilizes full color figures to help the understanding of the content and tables for easy comparison of information as well as quick access to it

In Situ Tissue Regeneration

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Publisher : Academic Press
ISBN 13 : 012802500X
Total Pages : 458 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis In Situ Tissue Regeneration by : Sang Jin Lee

Download or read book In Situ Tissue Regeneration written by Sang Jin Lee and published by Academic Press. This book was released on 2016-07-17 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: In Situ Tissue Regeneration: Host Cell Recruitment and Biomaterial Design explores the body’s ability to mobilize endogenous stem cells to the site of injury and details the latest strategies developed for inducing and supporting the body’s own regenerating capacity. From the perspective of regenerative medicine and tissue engineering, this book describes the mechanism of host cell recruitment, cell sourcing, cellular and molecular roles in cell differentiation, navigational cues and niche signals, and a tissue-specific smart biomaterial system that can be applied to a wide range of therapies. The work is divided into four sections to provide a thorough overview and helpful hints for future discoveries: endogenous cell sources; biochemical and physical cues; smart biomaterial development; and applications. Explores the body’s ability to mobilize endogenous stem cells to the site of injury Details the latest strategies developed for inducing and supporting the body’s own regenerating capacity Presents smart biomaterials in cell-based tissue engineering applications—from the cell level to applications—in the first unified volume Features chapter authors and editors who are authorities in this emerging field Prioritizes a discussion of the future direction of smart biomaterials for in situ tissue regeneration, which will affect an emerging and lucrative industry

Basic Principles of Drug Discovery and Development

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Publisher : Academic Press
ISBN 13 : 0128172150
Total Pages : 712 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Basic Principles of Drug Discovery and Development by : Benjamin E. Blass

Download or read book Basic Principles of Drug Discovery and Development written by Benjamin E. Blass and published by Academic Press. This book was released on 2021-03-30 with total page 712 pages. Available in PDF, EPUB and Kindle. Book excerpt: Basic Principles of Drug Discovery and Development presents the multifaceted process of identifying a new drug in the modern era, which requires a multidisciplinary team approach with input from medicinal chemists, biologists, pharmacologists, drug metabolism experts, toxicologists, clinicians, and a host of experts from numerous additional fields. Enabling technologies such as high throughput screening, structure-based drug design, molecular modeling, pharmaceutical profiling, and translational medicine are critical to the successful development of marketable therapeutics. Given the wide range of disciplines and techniques that are required for cutting edge drug discovery and development, a scientist must master their own fields as well as have a fundamental understanding of their collaborator’s fields. This book bridges the knowledge gaps that invariably lead to communication issues in a new scientist’s early career, providing a fundamental understanding of the various techniques and disciplines required for the multifaceted endeavor of drug research and development. It provides students, new industrial scientists, and academics with a basic understanding of the drug discovery and development process. The fully updated text provides an excellent overview of the process and includes chapters on important drug targets by class, in vitro screening methods, medicinal chemistry strategies in drug design, principles of in vivo pharmacokinetics and pharmacodynamics, animal models of disease states, clinical trial basics, and selected business aspects of the drug discovery process. Provides a clear explanation of how the pharmaceutical industry works, as well as the complete drug discovery and development process, from obtaining a lead, to testing the bioactivity, to producing the drug, and protecting the intellectual property Includes a new chapter on the discovery and development of biologics (antibodies proteins, antibody/receptor complexes, antibody drug conjugates), a growing and important area of the pharmaceutical industry landscape Features a new section on formulations, including a discussion of IV formulations suitable for human clinical trials, as well as the application of nanotechnology and the use of transdermal patch technology for drug delivery Updated chapter with new case studies includes additional modern examples of drug discovery through high through-put screening, fragment-based drug design, and computational chemistry