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Molecular Evolutionary Models In Drug Discovery

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Molecular Evolutionary Models in Drug Discovery

Molecular Evolutionary Models in Drug Discovery Book
Author : Juan Bueno
Publisher : Academic Press
Release : 2020-01-22
ISBN : 0128189290
Language : En, Es, Fr & De

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Book Description :

Molecular Evolutionary Models in Drug Discovery explores the application of evolutionary molecular models in drug discovery in which secondary metabolites play a fundamental role. Secondary metabolites are not produced in isolation, they are the result of the interaction of genes, metabolism and the environment. The book examines the role of secondary metabolites as leads in drug discovery and on the development of a rational bioprospecting model for new medicines based on the evolution of secondary metabolism. These evolutionary models are part of biological systems and are the most reliable expression of the functioning of living beings. Examines the integration and application of evolutionary models in the pharmaceutical industry to create new drug development platforms Investigates the biotechnological prospecting of secondary metabolites and their potential use in the discovery of new drugs Evaluates the ecosystem of living beings and how its molecular adaptation might improve the success of therapies

Phenotypic Drug Discovery

Phenotypic Drug Discovery Book
Author : Angelique Augustin,Beverley Isherwood
Publisher : Royal Society of Chemistry
Release : 2020-12-10
ISBN : 1788018761
Language : En, Es, Fr & De

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Book Description :

Phenotypic drug discovery has been highlighted in the past decade as an important strategy in the discovery of new medical entities. How many marketed drugs are derived from phenotypic screens? From the most recent examples, what were the factors enabling target identification and validation? This book answers these questions by elaborating on fundamental capabilities required for phenotypic drug discovery and using case studies to illustrate approaches and key success factors. Written and edited by experienced practitioners from both industry and academia, this publication will equip researchers with a thought-provoking guide to the application and future development of contemporary phenotypic drug discovery for clinical success.

Basic Principles of Drug Discovery and Development

Basic Principles of Drug Discovery and Development Book
Author : Benjamin E. Blass
Publisher : Academic Press
Release : 2021-03-30
ISBN : 0128172150
Language : En, Es, Fr & De

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Book Description :

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

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design Book
Author : Om Silakari,Pankaj Kumar Singh
Publisher : Academic Press
Release : 2020-11-05
ISBN : 0128205474
Language : En, Es, Fr & De

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Book Description :

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. Presents exercises with solutions to aid readers in validating their own protocol Brings a thorough interpretation of results of each exercise to help readers compare them to their own study Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study

De novo Molecular Design

De novo Molecular Design Book
Author : Gisbert Schneider
Publisher : Wiley-VCH
Release : 2013-12-23
ISBN : 9783527334612
Language : En, Es, Fr & De

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Book Description :

Systematically examining current methods and strategies, this ready reference covers a wide range of molecular structures, from organic-chemical drugs to peptides, Proteins and nucleic acids, in line with emerging new drug classes derived from biomacromolecules. A leader in the field and one of the pioneers of this young discipline has assembled here the most prominent experts from across the world to provide first-hand knowledge. While most of their methods and examples come from the area of pharmaceutical discovery and development, the approaches are equally applicable for chemical probes and diagnostics, pesticides, and any other molecule designed to interact with a biological system. Numerous images and screenshots illustrate the many examples and method descriptions. With its broad and balanced coverage, this will be the firststop resource not only for medicinal chemists, biochemists and biotechnologists, but equally for bioinformaticians and molecular designers for many years to come. From the content: * Reaction-driven de novo design * Adaptive methods in molecular design * Design of ligands against multitarget profiles * Free energy methods in ligand design * Fragment-based de novo design * Automated design of focused and target family-oriented compound libraries * Molecular de novo design by nature-inspired computing * 3D QSAR approaches to de novo drug design * Bioisosteres in de novo design * De novo design of peptides, proteins and nucleic acid structures, including RNA aptamers and many more.

Molecular Genetic Medicine

Molecular Genetic Medicine Book
Author : Theodore Friedmann
Publisher : Elsevier
Release : 2013-10-22
ISBN : 1483262057
Language : En, Es, Fr & De

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Book Description :

Molecular Genetic Medicine, Volume I, provides an overview of the progress in several of the most important areas of modern molecular genetics and medicine. The aim is to present a technical and historical picture of the concept that it is through a thorough understanding of genetics of all kinds of human diseases, even infectious diseases, that effective treatments will finally come. The book opens with a discussion of the origins and development of the Human Genome Project. This is followed by separate chapters on the development of immune-deficient mice as models for human hematopoietic disease; the application of genetic techniques for testing identity and relatedness of persons; and advances in recombinant DNA technology and their applications in drug discovery. The final chapter discusses the impact of molecular biology and molecular evolution on debates about the origin of humans, and about the origins both of the characteristics that they share with other animals and of those that make humans unique.

Adaptive Systems in Drug Design

Adaptive Systems in Drug Design Book
Author : Gisbert Schneider
Publisher : CRC Press
Release : 2002-10-01
ISBN : 149871370X
Language : En, Es, Fr & De

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Book Description :

A brief history of drug design presented to make clear that there are fashions in this important field and that they change rather rapidly. This is due in part to the fact that the way that a new paradigm is accepted in a drug company often does not depend on its scientific merit alone.

Molecular Docking for Computer Aided Drug Design

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

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Book Description :

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

Preclinical Evaluation of Antimicrobial Nanodrugs

Preclinical Evaluation of Antimicrobial Nanodrugs Book
Author : Juan Bueno
Publisher : Springer Nature
Release : 2020-05-08
ISBN : 3030438554
Language : En, Es, Fr & De

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Book Description :

Translational medicine addresses the gap between research and the clinical application of new discoveries. To efficiently deliver new drugs to care centers, a preclinical evaluation, both in vitro and in vivo, is required to ensure that the most active and least toxic compounds are selected as well as to predict clinical outcome. Antimicrobial nanomedicines have been shown to have higher specificity in their therapeutic targets and the ability to serve as adjuvants, increasing the effectiveness of pre-existing immune compounds. The design and development of new standardized protocols for evaluating antimicrobial nanomedicines is needed for both the industry and clinical laboratory. These protocols must aim to evaluate laboratory activity and present models of pharmacokinetic-pharmacodynamic and toxicokinetic behavior that predict absorption and distribution. Likewise, these protocols must follow a theranostics approach, be able to detect promising formulations, diagnose the infectious disease, and determine the correct treatment to implement a personalized therapeutic behavior. Given the possibilities that nanotechnology offers, not updating to new screening platforms is inadequate as it prevents the correct application of discoveries, increasing the effect of the valley of death between innovations and their use. This book is structured to discuss the fundamentals taken into account for the design of robust, reproducible and automatable evaluation platforms. These vital platforms should enable the discovery of new medicines with which to face antimicrobial resistance (RAM), one of the great problems of our time.

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

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

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Book Description :

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

Evolutionary Algorithms in Molecular Design

Evolutionary Algorithms in Molecular Design Book
Author : David E. Clark
Publisher : John Wiley & Sons
Release : 2008-11-21
ISBN : 352761317X
Language : En, Es, Fr & De

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Book Description :

When trying to find new methods and problem-solving strategies for their research, scientists often turn to nature for inspiration. An excellent example of this is the application of Darwin's Theory of Evolution, particularly the notion of the 'survival of the fittest', in computer programs designed to search for optimal solutions to many kinds of problems. These 'evolutionary algorithms' start from a population of possible solutions to a given problem and, by applying evolutionary principles, evolve successive generations with improved characteristics until an optimal, or near-optimal, solution is obtained. This book highlights the versatility of evolutionary algorithms in areas of relevance to molecular design with a particular focus on drug design. The authors, all of whom are experts in their field, discuss the application of these computational methods to a wide range of research problems including conformational analysis, chemometrics and quantitative structure-activity relationships, de novo molecular design, chemical structure handling, combinatorial library design, and the study of protein folding. In addition, the use of evolutionary algorithms in the determination of structures by X-ray crystallography and NMR spectroscopy is also covered. These state-of-the-art reviews, together with a discussion of new techniques and future developments in the field, make this book a truly valuable and highly up-to-date resource for anyone engaged in the application or development of computer-assisted methods in scientific research.

Analyzing Genetic Adaptation in Action

Analyzing Genetic Adaptation in Action Book
Author : Arya Iranmehr
Publisher : Unknown
Release : 2019
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Genetic adaptation is central to shaping phenotype diversity among populations. If there was not any genetic adaptation, Homo sapiens was not able to migrate out of their original habitat, east of Africa, to colonize the planet. Interestingly, adaptation has enabled us to occupy a wider range of adverse environments such as, arctic, high-altitude, and highly pathogenic (e.g. areas with high rates of transmission of Malaria) regions. Other phenotypes such as skin pigmentation, size of stature, lactose intolerance and several disease susceptibility are directly linked to genetic adaptation. Adaptation also play an important role in global burden of disease and mortality. One every three deaths worldwide is attributed to the evolution of large asexual cell populations. Adaptation provide pathogens to ability to persist to the immune system or exogenous drug to avoid recovery of the host. It also enables them to revive and relapse the disease after obtaining the drug resistance allele, that is the case for Cancer, HIV, Malaria and many other lethal disease. Moreover, some of the ethnic populations also have a significantly lower susceptibility to an specific disease, such as pulmonary hypertension, Malaria, cardiovascular disease, etc. In all the cases, better understanding of mechanisms of adaptation and the genomic targets of the selection can provide actionable information. For instance, the tedious and expensive process of drug discovery can be facilitated by taking into account of disease susceptibility targets. Better therapy drugs can be made by targeting the adapted loci on the pathogen. Finally, mapping the targets of adaptation provides insights into cryptic biological processes. While human biology is the center of attention, model organisms provide convenient, inexpensive, and salable (to populations) framework to test evolutionary hypotheses. This owes to the fact that the molecular mechanisms of evolution are predominantly similar between any living organism. Here in this dissertation, I utilize experimental evolution of \dmel to test multiple evolutionary hypotheses regarding the mechanisms, targets, modes and tempo of adaptation. To answer these questions, I develop genomic time-series models to describe data and find targets of selection. Using the evolutionary models I analyzed an ethnic population to find disease susceptibility genes.

Materials Science and Engineering

Materials Science and Engineering Book
Author : Ke Wu,Bharath Natarajan,Lisa Morkowchuk,Mike Krein,Curt M. Breneman
Publisher : Elsevier Inc. Chapters
Release : 2013-07-10
ISBN : 012805946X
Language : En, Es, Fr & De

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Book Description :

The Materials Genome Initiative (MGI) was conceived as a unified effort to capture, curate, and exploit materials structure/property information on a grand scale to enable rapid, cost-effective development of novel materials with predictable properties. While the use of “genomic” methods to facilitate property prediction, virtual design, and discovery of materials is relatively new, the concepts driving the development of materials informatics are based, solidly, on the lessons learned during the development history of cheminformatics and bioinformatics. This chapter describes some of the ways in which cheminformatics and machine learning methods have been adapted for, and utilized in, materials science and engineering applications. Examples of how materials quantitative structure–property relationship (MQSPR) models are created, validated, and utilized are presented.

Ancestral Sequence Reconstruction

Ancestral Sequence Reconstruction Book
Author : David A Liberles
Publisher : Oxford University Press on Demand
Release : 2007-05-31
ISBN : 0199299188
Language : En, Es, Fr & De

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Book Description :

Ancestral sequence reconstruction is a technique of growing importance in molecular evolutionary biology and comparative genomics. As a powerful tool for testing evolutionary and ecological hypotheses, as well as uncovering the link between sequence and molecular phenotype, there are potential applications in a range of fields.Ancestral Sequence Reconstruction starts with a historical overview of the field, before discussing the potential applications in drug discovery and the pharmaceutical industry. This is followed by a section on computational methodology, which provides a detailed discussion of the available methods for reconstructing ancestral sequences (including their advantages, disadvantages, and potential pitfalls). Purely computational applications of the technique are then covered, including wholeproteome reconstruction. Further chapters provide a detailed discussion on taking computationally reconstructed sequences and synthesizing them in the laboratory. The book concludes with a description of the scientific questions where experimental ancestral sequence reconstruction has been utilized toprovide insights and inform future research.This research level text provides a first synthesis of the theories, methodologies and applications associated with ancestral sequence recognition, while simultaneously addressing many of the hot topics in the field. It will be of interest and use to both graduate students and researchers in the fields of molecular biology, molecular evolution, and evolutionary bioinformatics.

Drug Transporters

Drug Transporters Book
Author : Guofeng You,Marilyn E. Morris
Publisher : John Wiley & Sons
Release : 2022-04-06
ISBN : 111973987X
Language : En, Es, Fr & De

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Book Description :

DRUG TRANSPORTERS Drug transporter fundamentals and relevant principles and techniques, featuring new and expanded chapters Drug Transporters: Molecular Characterization and Role in Drug Disposition provides in-depth analysis of the conceptual evolution and technical development for studying drug transporters. Contributions by an international panel of leading researchers address advances in transporters as drug targets, transporters in pharmacotherapy, the impact of transporters on drug efficacy and safety, the development of sophisticated model systems and sensitive assay methods, and more. Divided into two parts, the book first provides a thorough overview of relevant drug transporters before detailing the principles of drug transport and associated techniques. The updated and expanded third edition includes new chapters on in vitro-in vivo scale-up of drug transport activities, the ontogeny of drug transporters, the application of physiologically-based pharmacokinetic and pharmacodynamic modeling, and the use of transporters as therapeutic targets for diseases. Reflects the current state of the field and offers perspectives on future directions Covers basic knowledge, clinical outcomes, and emerging discoveries in transporter science Provides up-to-date information on drug transporter families, mechanisms, and clinical implications Includes extensive references and numerous figures and tables throughout Understandable for novices while offering sufficient depth for more experienced researchers, Drug Transporters: Molecular Characterization and Role in Drug Disposition, Third Edition is an excellent textbook for pharmacological or physiological science courses in drug/membrane transport, and an invaluable reference for academic or industrial scientists working in the transporter field and related areas of drug metabolism, pharmacokinetics, and pharmacodynamics.

Successful Drug Discovery

Successful Drug Discovery Book
Author : János Fischer,Christian Klein,Wayne E. Childers
Publisher : John Wiley & Sons
Release : 2019-07-13
ISBN : 3527814701
Language : En, Es, Fr & De

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Book Description :

Provides unique insider insight into the current drug development process, and what it takes to achieve success In this fourth volume in the series, inventors and primary developers of drugs that made it to the market continue telling the story of the drugs? discovery and development, and discuss the sometimes twisted route from the first drug candidate molecule to the final marketed one. Beginning with a general section addressing overarching topics for drug discovery, the book offers seven chapters that feature selected case studies describing recently introduced drugs or drug classes. These include small molecule drugs as well as biopharmaceuticals and range across different therapeutic fields. Together, they provide a representative cross-section of the present-day drug development effort. Successful Drug Discovery: Volume 4 covers trends in peptide-based drug discovery and the physicochemical properties of recently approved oral drugs. The section on drug class studies looks at antibody-drug conjugates and the discovery, evolution, and therapeutic potential of dopamine partial agonists. Featured case studies examine the discovery of Etelcalcetide for the treatment of secondary hyper-parathyroidism in patients with chronic kidney disease; the development of Lenvatinib Mesylate; the discovery and development of Venetoclax; and more. -Focuses on recently introduced drugs that have not been featured in any textbooks or general references, including Ocrelizumab, a new generation of anti-CD-20 mAb for the treatment of multiple sclerosis, and Venetoclax, a selective antagonist of BCL-2 -Features personal experiences of successful drug developers from industry and academia -Endorsed and supported by the International Union of Pure and Applied Chemistry (IUPAC) Successful Drug Discovery: Volume 4 provides a fascinating and informative look into the process of drug discovery and would be a great reference for those in the pharmaceutical industry, organic and pharmaceutical chemists, and lecturers in pharmacy.

Drug Target Selection and Validation

Drug Target Selection and Validation Book
Author : Marcus T. Scotti
Publisher : Springer Nature
Release : 2022-07-05
ISBN : 3030958957
Language : En, Es, Fr & De

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Book Description :

Download Drug Target Selection and Validation book written by Marcus T. Scotti, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Biomedical Index to PHS supported Research

Biomedical Index to PHS supported Research Book
Author : Anonim
Publisher : Unknown
Release : 1989
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Biomedical Index to PHS supported Research book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Anticancer Drug Development Guide

Anticancer Drug Development Guide Book
Author : Beverly A. Teicher,Paul A. Andrews
Publisher : Springer Science & Business Media
Release : 2004-02-01
ISBN : 1592597394
Language : En, Es, Fr & De

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Book Description :

This unique volume traces the critically important pathway by which a "molecule" becomes an "anticancer agent. " The recognition following World War I that the administration of toxic chemicals such as nitrogen mustards in a controlled manner could shrink malignant tumor masses for relatively substantial periods of time gave great impetus to the search for molecules that would be lethal to specific cancer cells. Weare still actively engaged in that search today. The question is how to discover these "anticancer" molecules. Anticancer Drug Development Guide: Preclinical Screening, Clinical Trials, and Approval, Second Edition describes the evolution to the present of preclinical screening methods. The National Cancer Institute's high-throughput, in vitro disease-specific screen with 60 or more human tumor cell lines is used to search for molecules with novel mechanisms of action or activity against specific phenotypes. The Human Tumor Colony-Forming Assay (HTCA) uses fresh tumor biopsies as sources of cells that more nearly resemble the human disease. There is no doubt that the greatest successes of traditional chemotherapy have been in the leukemias and lymphomas. Since the earliest widely used in vivo drug screening models were the murine L 1210 and P388 leukemias, the community came to assume that these murine tumor models were appropriate to the discovery of "antileukemia" agents, but that other tumor models would be needed to discover drugs active against solid tumors.

Animal Models in Light of Evolution

Animal Models in Light of Evolution Book
Author : Niall Shanks,C. Ray Greek
Publisher : Universal-Publishers
Release : 2009
ISBN : 1599425025
Language : En, Es, Fr & De

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Book Description :

The central concern of this book is with the "prediction problem" in biomedical research. In particular, the authors examine the use of animal models to predict human responses in drug and disease research. The arguments discussed are drawn from both biological and biomedical theory (with numerous examples and case studies drawn from evolutionary biology, complex systems theory, oncology, teratology, and AIDS research), and analyses of empirical evidence (concerning, for example, data on intra- and inter-species differences revealed by recent results from genome analyses of various species, human population studies, and statistical studies of the predictive utility of animal models). This book comes to the unique conclusion that while animals can be successfully used for many endeavors in science such as basic and comparative research, they cannot be used to predict drug and disease response in humans. The arguments presented are rooted in the history, philosophy, and methodology of biomedical research. This book will be of interest to anyone involved, directly or indirectly, in biomedical research (including physicians, veterinarians and scientists), and anyone interested in the history, philosophy and methodology of science. In contrast to books written by and for the animal rights movement and books written by and for the animal-based research industry, this book honestly examines all sides of the scientific arguments for using animals in science and concludes that each group in turn exaggerates the flaws or strengths of using animals. There are areas in science where animals can be viably used but there are also areas where they cannot be so used. REVIEWS See Philosophies, Ethics, and Humanities in Medicine 17 August 2010