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Drug-like Properties: Concepts, Structure Design and Methods

Drug-like Properties: Concepts, Structure Design and Methods
  • Author : Li Di,Edward H Kerns
  • Publisher :Unknown
  • Release Date :2010-07-26
  • Total pages :552
  • ISBN : 9780080557618
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Summary : Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process. The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties. * Serves as an essential working handbook aimed at scientists and students in medicinal chemistry * Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies * Discusses improvements in pharmacokinetics from a practical chemist's standpoint

Drug-like Properties

Drug-like Properties
  • Author : Edward Harvel Kerns,Li Di
  • Publisher :Unknown
  • Release Date :2008
  • Total pages :526
  • ISBN : 0123695201
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Summary : Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, typically only a fraction of these have sufficient ADME/Tox properties to become a drug product. Understanding ADME/Tox is critical for all drug researchers, owing to its increasing importance in advancing high quality candidates to clinical studies and the processes of drug discovery. If the properties are weak, the candidate will have a high risk of failure or be less desirable as a drug product. This book is a tool and resource for scientists engaged in, or preparing for, the selection and optimization process. The authors describe how properties affect in vivo pharmacological activity and impact in vitro assays. Individual drug-like properties are discussed from a practical point of view, such as solubility, permeability and metabolic stability, with regard to fundamental understanding, applications of property data in drug discovery and examples of structural modifications that have achieved improved property performance. The authors also review various methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties. * Serves as an essential working handbook aimed at scientists and students in medicinal chemistry * Provides practical, step-by-step guidance on property fundamentals, effects, structure-property relationships, and structure modification strategies * Discusses improvements in pharmacokinetics from a practical chemist's standpoint

Optimizing the "Drug-Like" Properties of Leads in Drug Discovery

Optimizing the 'Drug-Like' Properties of Leads in Drug Discovery
  • Author : Ronald Borchardt,Edward Kerns,Michael Hageman,Dhrien Thakker,James Stevens
  • Publisher :Unknown
  • Release Date :2007-12-31
  • Total pages :512
  • ISBN : 0387449612
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Summary : This book arises from a workshop organized by the American Association of Pharmaceutical Scientists entitled "Optimizing the Drug-Like Properties of Leads in Drug Discovery," which took place in Parsippany, NJ in September 2004. The workshop focused on the optimization of the drug-like properties of leads in drug discovery. The volume outlines strategies and methodologies designed to guide pharmaceutical and biotechnology companies through the drug discovery and development process.

Discovering and Developing Molecules with Optimal Drug-Like Properties

Discovering and Developing Molecules with Optimal Drug-Like Properties
  • Author : Allen C Templeton,Stephen R. Byrn,Roy J Haskell,Thomas E. Prisinzano
  • Publisher :Unknown
  • Release Date :2014-10-31
  • Total pages :511
  • ISBN : 9781493913992
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Summary : This authoritative volume provides a contemporary view on the latest research in molecules with optimal drug-like properties. It is a valuable source to access current best practices as well as new research techniques and strategies. Written by leading scientists in their fields, the text consists of fourteen chapters with an underlying theme of early collaborative opportunities between pharmaceutical and discovery sciences. The book explores the practical realities of performing physical pharmaceutical and biopharmaceutical research in the context of drug discovery with short timelines and low compound availability. Chapters cover strategies and tactics to enable discovery as well as predictive approaches to establish, understand and communicate risks in early development. It also examines the detection, characterization, and assessment of risks on the solid state properties of advanced discovery and early development candidates, highlighting the link between solid state properties and critical development parameters such as solubility and stability. Final chapters center on techniques to improve molecular solubilization and prevent precipitation, with particularly emphasis on linking physiochemical properties of molecules to formulation selection in preclinical and clinical settings.

Drug-Like Properties

Drug-Like Properties
  • Author : Li Di,Edward H Kerns
  • Publisher :Unknown
  • Release Date :2015-12-17
  • Total pages :580
  • ISBN : 9780128013229
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Summary : Of the thousands of novel compounds that a drug discovery project team invents and that bind to the therapeutic target, only a fraction have sufficient ADME (absorption, distribution, metabolism, elimination) properties, and acceptable toxicology properties, to become a drug product that will successfully complete human Phase I clinical trials. Drug-Like Properties: Concepts, Structure Design and Methods from ADME to Toxicity Optimization, Second Edition, provides scientists and students the background and tools to understand, discover, and develop optimal clinical candidates. This valuable resource explores physiochemical properties, including solubility and permeability, before exploring how compounds are absorbed, distributed, and metabolized safely and stably. Review chapters provide context and underscore the importance of key concepts such as pharmacokinetics, toxicity, the blood-brain barrier, diagnosing drug limitations, prodrugs, and formulation. Building on those foundations, this thoroughly updated revision covers a wide variety of current methods for the screening (high throughput), diagnosis (medium throughput) and in-depth (low throughput) analysis of drug properties for process and product improvement. From conducting key assays for interpretation and structural analysis, the reader learns to implement modification methods and improve each ADME property. Through valuable case studies, structure-property relationship descriptions, and structure modification strategies, Drug-Like Properties, Second Edition, offers tools and methods for ADME/Tox scientists through all aspects of drug research, discovery, design, development, and optimization. Provides a comprehensive and valuable working handbook for scientists and students in medicinal chemistry Includes expanded coverage of pharmacokinetics fundamentals and effects Contains updates throughout, including the authors’ recent work in the importance of solubility in drug development; new and currently used property methods, with a reduction of seldom-used methods; and exploration of computational modeling methods

Drug Design Strategies

Drug Design Strategies
  • Author : David J. Livingstone,Andrew M. Davis
  • Publisher :Unknown
  • Release Date :2011-11
  • Total pages :498
  • ISBN : 9781849731669
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Summary : Shows how different parts of the drug discovery process have developed, with particular emphasis on quantitative aspects and possible future progress.

Textbook of Drug Design and Discovery, Third Edition

Textbook of Drug Design and Discovery, Third Edition
  • Author : Tommy Liljefors,Povl Krogsgaard-Larsen,Ulf Madsen
  • Publisher :Unknown
  • Release Date :2002-07-25
  • Total pages :592
  • ISBN : 0415282888
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Summary : Building on the success of the previous editions, Textbook of Drug Design and Discovery has been thoroughly revised and updated to provide a complete source of information on all facets of drug design and discovery for students of chemistry, pharmacy, pharmacology, biochemistry, and medicine. The book follows drug design from the initial lead identification through optimization and structure-activity relationship with reference to the final processes of clinical evaluation and registration. Chapters investigate the design of enzyme inhibitors and drugs for particular cellular targets such as ion channels and receptors, and also explore specific classes of drug such as peptidomimetics, antivirals and anticancer agents. The use of gene technology in pharmaceutical research, computer modeling techniques, and combinatorial approaches are also included.

Pattern Recognition in Bioinformatics

Pattern Recognition in Bioinformatics
  • Author : Visakan Kadirkamanathan,Guido Sanguinetti,Mark Girolami,Mahesan Niranjan,Josselin Noirel
  • Publisher :Unknown
  • Release Date :2009-08-31
  • Total pages :452
  • ISBN : 9783642040313
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Summary : This book constitutes the refereed proceedings of the Fourth International Workshop on Pattern Recognition in Bioinformatics, PRIB 2009, held in Sheffield, UK, in September 2009. The 38 revised full papers presented were carefully reviewed and selected from numerous submissions. The topics covered by these papers range from image analysis for biomedical data to systems biology. The conference aims at crating a focus for the development and application of pattern recognition techniques in the biological domain.

Drug Metabolism and Pharmacokinetics Quick Guide

Drug Metabolism and Pharmacokinetics Quick Guide
  • Author : Siamak Cyrus Khojasteh,Harvey Wong,Cornelis E.C.A. Hop
  • Publisher :Unknown
  • Release Date :2011-04-07
  • Total pages :214
  • ISBN : 1441956298
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Summary : Drug Metabolism and Pharmacokinetics Quick Guide covers a number of aspects of drug assessment at drug discovery and development stages, topics such as pharmacokinetics, absorption, metabolism, enzyme kinetics, drug transporters, drug interactions, drug-like properties, assays and in silico calculations. It covers key concepts, with useful tables on physiological parameters (eg. blood flow to organs in x-species, expression and localization of enzymes and transporters), chemical structure, nomenclature, and moieties leading to bioactivation (with examples). Overall it includes a number of key topics useful at the drug discovery stage, which would serve as a quick reference with several examples from the literature to illustrate the concept.

Advances in Nucleic Acid Therapeutics

Advances in Nucleic Acid Therapeutics
  • Author : Sudhir Agrawal,Michael J Gait
  • Publisher :Unknown
  • Release Date :2019-02-08
  • Total pages :541
  • ISBN : 9781788017329
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Summary : The sequencing of the human genome and subsequent elucidation of the molecular pathways that are important in the pathology of disease have provided unprecedented opportunities for the development of new therapeutics. Nucleic acid-based drugs have emerged in recent years to yield extremely promising candidates for drug therapy to a wide range of diseases. Advances in Nucleic Acid Therapeutics is a comprehensive review of the latest advances in the field, covering the background of the development of nucleic acids for therapeutic purposes to the array of drug development approaches currently being pursued using antisense, RNAi, aptamer, immune modulatory and other synthetic oligonucleotides. Nucleic acid therapeutics is a field that has been continually innovating to meet the challenges of drug discovery and development; bringing contributions together from leaders at the forefront of progress, this book depicts the many approaches currently being pursued in both academia and industry. A go-to volume for medicinal chemists, Advances in Nucleic Acid Therapeutics provides a broad overview of techniques of contemporary interest in drug discovery.

Synthetic Methods in Drug Discovery

Synthetic Methods in Drug Discovery
  • Author : David C. Blakemore,Paul M. Doyle,Yvette M. Fobian
  • Publisher :Unknown
  • Release Date :2016-05-30
  • Total pages :517
  • ISBN : 9781782627869
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Summary : The number of available synthetic methods can be overwhelming. In order to create novel motifs and templates which confer new and potentially valuable drug-like properties, it is important to know which synthetic methodologies will give the best results. Similarly, which methodologies are used to progress potential drug candidates from leads through the development process? What are the current industrial research problems and how can they be resolved in an industrial setting? This book highlights key methods that have real impact in drug discovery and facilitate delivery of drug molecules. Synthetic Methods in Drug Discovery Volume 1 focuses on the hugely important area of transition metal mediated methods used in industry. Current methods of importance such as the Suzuki-Miyaura coupling, Buchwald-Hartwig couplings and CH activation are discussed. In addition, exciting emerging areas such as decarboxylative coupling, and the uses of iron and nickel in coupling reactions are also covered. This book provides both academic and industrial perspectives on some key reactions giving the reader an excellent overview of the techniques used in modern synthesis. Reaction types are conveniently framed in the context of their value to industry and the challenges and limitations of methodologies are discussed with relevant illustrative examples. Edited and authored by leading scientists from both academia and industry, this book will be a valuable reference for all chemists involved in drug discovery as well as postgraduate students in medicinal chemistry.

Blood-Brain Barrier in Drug Discovery

Blood-Brain Barrier in Drug Discovery
  • Author : Li Di,Edward H. Kerns
  • Publisher :Unknown
  • Release Date :2015-02-02
  • Total pages :600
  • ISBN : 9781118788356
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Summary : Focused on central nervous system (CNS) drug discovery efforts, this book educates drug researchers about the blood-brain barrier (BBB) so they can affect important improvements in one of the most significant – and most challenging – areas of drug discovery. • Written by world experts to provide practical solutions to increase brain penetration or minimize CNS side-effects • Reviews state-of-the-art in silico, in vitro, and in vivo tools to assess brain penetration and advanced CNS drug delivery strategies • Covers BBB physiology, medicinal chemistry design principles, free drug hypothesis for the BBB, and transport mechanisms including passive diffusion, uptake/efflux transporters, and receptor-mediated processes • Highlights the advances in modelling BBB pharmacokinetics and dynamics relationships (PK/PD) and physiologically-based pharmacokinetics (PBPK) • Discusses case studies of successful CNS and non-CNS drugs, lessons learned and paths to the market

Molecular Drug Properties

Molecular Drug Properties
  • Author : Raimund Mannhold
  • Publisher :Unknown
  • Release Date :2008-06-25
  • Total pages :502
  • ISBN : 9783527621293
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Summary : This first systematic overview for more than a decade is tailor-made for the medicinal chemist. All the chapters are written by experienced drug developers and include practical examples from real drug candidates. Following an introduction to global drug properties and their impact on drug research, screening and combinatorial chemistry libraries, this handbook demonstrates the best and fastest way to estimate those properties most relevant for the efficiency and pharmacokinetic performance of a drug molecule: lipophilicity,solubility, electronic properties and conformation.

Early Drug Development

Early Drug Development
  • Author : Mitchell N. Cayen
  • Publisher :Unknown
  • Release Date :2011-02-25
  • Total pages :654
  • ISBN : 1118035208
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Summary : The focus of early drug development has been the submission of an Investigational New Drug application to regulatory agencies. Early Drug Development: Strategies and Routes to First-in-Human Trials guides drug development organizations in preparing and submitting an Investigational New Drug (IND) application. By explaining the nuts and bolts of preclinical development activities and their interplay in effectively identifying successful clinical candidates, the book helps pharmaceutical scientists determine what types of discovery and preclinical research studies are needed in order to support a submission to regulatory agencies.

Encyclopedia of Cancer

Encyclopedia of Cancer
  • Author : Manfred Schwab
  • Publisher :Unknown
  • Release Date :2008-09-23
  • Total pages :3235
  • ISBN : 9783540368472
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Summary : 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.

Pharmaceutical Profiling in Drug Discovery for Lead Selection

Pharmaceutical Profiling in Drug Discovery for Lead Selection
  • Author : Ronald Borchardt,Edward Kerns,Christopher Lipinski,Dhrien Thakker,Binghe Wang
  • Publisher :Unknown
  • Release Date :2005-12-05
  • Total pages :482
  • ISBN : 0971176795
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Summary : This volume focuses on how to increase the efficiency of drug discovery and development. It is written by experienced discovery scientists from diverse disciplines, including chemistry, drug metabolism, and development sciences. The volume details in silico, in vitro, and in vivo tools for prediction, measurement, and application of compound properties to select and improve potential drug candidates.

Using Old Solutions to New Problems

Using Old Solutions to New Problems
  • Author : Marianna Kulka
  • Publisher :Unknown
  • Release Date :2013-06-19
  • Total pages :426
  • ISBN : 9789535111580
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Summary : The medicinal use of plants, animals and microorganisms has been a part of human evolution and likely began before recorded history. Is it possible that this knowledge can be used to create powerful new drugs and solve some of the human health problems facing us today? This book is a collection of an expert team of agronomists, chemists, biologists and policy makers who discuss some of the processes involved in developing a naturally-sourced bioactive compound into a drug therapy. These experts define a natural compound and elucidate the processes required to find, extract and define a naturally-derived bioactive molecule. Finally, they describe the necessity for understanding the fundamental mechanisms of disease before applying bioactive molecules in bioassay-guided drug discovery platforms.

Chemical and Biological Synthesis

Chemical and Biological Synthesis
  • Author : Adam Nelson,Nick J Westwood
  • Publisher :Unknown
  • Release Date :2018-08-16
  • Total pages :404
  • ISBN : 9781788015073
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Summary : Synthetic chemistry plays a central role in many areas of chemical biology; utilising recent case studies, the goal of Chemical and Biological Synthesis is to highlight the full impact that the preparation of novel reagents can have in chemical biology. Covering the synthetic approaches that can be applied across the whole field of chemical biology, this book provides synthetic chemists with the broader context to which their work contributes and the biological questions that can be addressed through it. An ideal guide for postgraduate students and researchers in synthetic organic chemistry and chemical biology, Chemical and Biological Synthesis introduces synthetic techniques and methods to those who wish to incorporate synthesis for the first time in their biology-focused research programmes.

Drug Discovery from Nature

Drug Discovery from Nature
  • Author : S. Grabley,R. Thiericke
  • Publisher :Unknown
  • Release Date :1998-11-26
  • Total pages :347
  • ISBN : 3540648445
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Summary : This book is unique in covering the present status and future potential of natural products in drug discovery. It provides readers with recent information regarding the impact on drug discovery, development and strategies, technical and automation aspects, and methods based on biochemistry as well as molecular biology, highlighting compounds from natural sources. Special emphasis is placed on the various strategies to gain access to natural compounds and combinatorial approaches by making use of both synthetic and biological methods.

Narconomics

Narconomics
  • Author : Tom Wainwright
  • Publisher :Unknown
  • Release Date :2016-02-23
  • Total pages :288
  • ISBN : 9781610395847
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Summary : What drug lords learned from big business How does a budding cartel boss succeed (and survive) in the 300 billion illegal drug business? By learning from the best, of course. From creating brand value to fine-tuning customer service, the folks running cartels have been attentive students of the strategy and tactics used by corporations such as Walmart, McDonald's, and Coca-Cola. And what can government learn to combat this scourge? By analyzing the cartels as companies, law enforcers might better understand how they work—and stop throwing away 100 billion a year in a futile effort to win the “war” against this global, highly organized business. Your intrepid guide to the most exotic and brutal industry on earth is Tom Wainwright. Picking his way through Andean cocaine fields, Central American prisons, Colorado pot shops, and the online drug dens of the Dark Web, Wainwright provides a fresh, innovative look into the drug trade and its 250 million customers. The cast of characters includes “Bin Laden,” the Bolivian coca guide; “Old Lin,” the Salvadoran gang leader; “Starboy,” the millionaire New Zealand pill maker; and a cozy Mexican grandmother who cooks blueberry pancakes while plotting murder. Along with presidents, cops, and teenage hitmen, they explain such matters as the business purpose for head-to-toe tattoos, how gangs decide whether to compete or collude, and why cartels care a surprising amount about corporate social responsibility. More than just an investigation of how drug cartels do business, Narconomics is also a blueprint for how to defeat them.

Drug Transporters in Drug Disposition, Effects and Toxicity

Drug Transporters in Drug Disposition, Effects and Toxicity
  • Author : Xiaodong Liu,Guoyu Pan
  • Publisher :Unknown
  • Release Date :2019-09-30
  • Total pages :580
  • ISBN : 9789811376474
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Summary : This book provides with a comprehensive overview of the role of drug transporters in drug disposition and efficacy/toxicity, as well as drug-drug interactions and recent advances in the field. Transporters are known determinants of drug disposition and efficacy/toxicity. In general, they are divided into solute carrier (SLC) and ATP binding cassette (ABC) families, and are located along cell membranes, where they mediate drug uptake into cells and export out of cells. Drug transporters are essential in maintaining cell homeostasis, and their gene mutations may cause or contribute to severe human genetic disorders, such as cystic fibrosis, neurological disease, retinal degeneration, anemia, and cholesterol and bile transport defects. Conversely, some diseases may also alter transporter functions and expressions, in turn aggravating disease process. Further, since over-expression of some ABC transporters is a potential contributor to multidrug-resistance (MDR), the book presents a number of strategies to overcome MDR, including ABC transporter inhibitors and applying epigenetic methods to modulate transporter expressions and functions. This book is useful for graduate students and professionals who are looking to refresh or expand their knowledge of this exciting field.