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Drug-like Properties: Concepts, Structure Design and Methods

Drug-like Properties: Concepts, Structure Design and Methods
from ADME to Toxicity Optimization

by Li Di,Edward H Kerns

  • Publisher : Elsevier
  • Release : 2010-07-26
  • Pages : 552
  • ISBN : 0080557619
  • Language : En, Es, Fr & De
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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
Concepts, Structure Design and Methods from ADME to Toxicity Optimization

by Li Di,Edward H Kerns

  • Publisher : Academic Press
  • Release : 2015-12-17
  • Pages : 580
  • ISBN : 0128013222
  • Language : En, Es, Fr & De
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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

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

Optimizing the 'Drug-Like' Properties of Leads in Drug Discovery
A Book

by Ronald Borchardt,Edward Kerns,Michael Hageman,Dhrien Thakker,James Stevens

  • Publisher : Springer Science & Business Media
  • Release : 2007-12-31
  • Pages : 512
  • ISBN : 9780387449616
  • Language : En, Es, Fr & De
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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
A Book

by Allen C Templeton,Stephen R. Byrn,Roy J Haskell,Thomas E. Prisinzano

  • Publisher : Springer
  • Release : 2014-10-31
  • Pages : 511
  • ISBN : 1493913999
  • Language : En, Es, Fr & De
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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.

ADMET for Medicinal Chemists

ADMET for Medicinal Chemists
A Practical Guide

by Katya Tsaioun,Steven A. Kates

  • Publisher : John Wiley & Sons
  • Release : 2011-02-15
  • Pages : 512
  • ISBN : 9780470922811
  • Language : En, Es, Fr & De
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This book guides medicinal chemists in how to implement early ADMET testing in their workflow in order to improve both the speed and efficiency of their efforts. Although many pharmaceutical companies have dedicated groups directly interfacing with drug discovery, the scientific principles and strategies are practiced in a variety of different ways. This book answers the need to regularize the drug discovery interface; it defines and reviews the field of ADME for medicinal chemists. In addition, the scientific principles and the tools utilized by ADME scientists in a discovery setting, as applied to medicinal chemistry and structure modification to improve drug-like properties of drug candidates, are examined.

Molecular Drug Properties

Molecular Drug Properties
Measurement and Prediction

by Raimund Mannhold

  • Publisher : John Wiley & Sons
  • Release : 2008-06-25
  • Pages : 502
  • ISBN : 3527621296
  • Language : En, Es, Fr & De
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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.

Drug Design Strategies

Drug Design Strategies
Quantitative Approaches

by David J. Livingstone,Andrew M. Davis

  • Publisher : Royal Society of Chemistry
  • Release : 2011-11
  • Pages : 498
  • ISBN : 1849731667
  • Language : En, Es, Fr & De
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Shows how different parts of the drug discovery process have developed, with particular emphasis on quantitative aspects and possible future progress.

BioNMR in Drug Research

BioNMR in Drug Research
A Book

by Oliver Zerbe,Raimund Mannhold,Hugo Kubinyi,Gerd Folkers

  • Publisher : Wiley-VCH
  • Release : 2003-01-10
  • Pages : 484
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Thanks to the vast progress made in the investigation of biomolecules using NMR during the later 1990s, NMR spectroscopy offers a universal tool for examining the binding of an active substance to its target protein. Its use also benefits the development of drugs in particular.

Adaptive Systems in Drug Design

Adaptive Systems in Drug Design
A Book

by Gisbert Schneider,Sung-Sau So

  • Publisher : Eurekah.Com Incorporated
  • Release : 2003
  • Pages : 173
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Major concepts in the field of drug design are described in this book, with a strong focus on complex adaptive systems. Special emphasis is placed on neural network applications and evolutionary algorithms. The book is meant to complement a text on computational chemistry and bioinformatices and to present some new challenging ideas. A conceptual framework is presented for the use of adaptive systems and evolutionary algorithms, then the concept of chemical space is discussed and numerous examples of algorithms for classical unsupervised projection methods are given. The use of evolutionary algorithms and artificial neural networks in quantitative structure- activity relationships is discussed, and the drug-likeness concepts is explained. A final chapter examines the utility of evolutionary method in de novo molecular design. Schneider teaches cheminformatics at Johann Wolfgang Goethe University in Germany. So is affiliated with F. Hoffman-La Roche, Inc. Annotation copyrighted by Book News, Inc., Portland, OR

Annual Reports in Medicinal Chemistry

Annual Reports in Medicinal Chemistry
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1998
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Blood-Brain Barrier in Drug Discovery

Blood-Brain Barrier in Drug Discovery
Optimizing Brain Exposure of CNS Drugs and Minimizing Brain Side Effects for Peripheral Drugs

by Li Di,Edward H. Kerns

  • Publisher : John Wiley & Sons
  • Release : 2015-02-02
  • Pages : 600
  • ISBN : 1118788354
  • Language : En, Es, Fr & De
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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

Textbook of Drug Design and Discovery, Fifth Edition

Textbook of Drug Design and Discovery, Fifth Edition
A Book

by Kristian Stromgaard,Povl Krogsgaard-Larsen,Ulf Madsen

  • Publisher : CRC Press
  • Release : 2016-08-19
  • Pages : 450
  • ISBN : 1315354543
  • Language : En, Es, Fr & De
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Building on the success of the previous editions, the Textbook of Drug Design and Discovery, Fifth Edition, 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 information is presented in an up-to-date review form with an underlying and fundamental focus on the educational aspects. Beginning with an introduction to drug design and discovery, the first eight chapters cover molecular recognition, ligand-based drug design, and biostructure-based drug design. The authors also discuss drug-like properties and decision making in medicinal chemistry, chemical biology, natural products in drug discovery, and in vivo imaging in drug discovery. The middle six chapters provide an overview of peptide and protein drug design, prodrugs in drug design and development, and enzyme inhibitors. The authors also go through receptors (structure, function, and pharmacology), ion channels (structure and function), and neurotransmitter transporters (structure, function, and drug binding). The following chapters address important neurotransmitter systems, GABA and glutamic acid receptors and transporter ligands, acetylcholine, histamine, dopamine and serotonin, and opioid and cannabinoid receptors. The book concludes with an examination of neglected diseases, anticancer agents, tyrosine kinase receptors, and antibiotics.

Synthetic Methods in Drug Discovery

Synthetic Methods in Drug Discovery
Volume 1

by David C. Blakemore,Paul M. Doyle,Yvette M. Fobian

  • Publisher : Royal Society of Chemistry
  • Release : 2016-05-30
  • Pages : 474
  • ISBN : 1849738033
  • Language : En, Es, Fr & De
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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.

Drug Metabolism and Pharmacokinetics Quick Guide

Drug Metabolism and Pharmacokinetics Quick Guide
A Book

by Siamak Cyrus Khojasteh,Harvey Wong,Cornelis E.C.A. Hop

  • Publisher : Springer Science & Business Media
  • Release : 2011-04-07
  • Pages : 214
  • ISBN : 9781441956293
  • Language : En, Es, Fr & De
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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.

Pharmaceutical Profiling in Drug Discovery for Lead Selection

Pharmaceutical Profiling in Drug Discovery for Lead Selection
A Book

by Ronald Borchardt,Edward Kerns,Christopher Lipinski,Dhrien Thakker,Binghe Wang

  • Publisher : Springer Science & Business Media
  • Release : 2005-12-05
  • Pages : 482
  • ISBN : 9780971176799
  • Language : En, Es, Fr & De
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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.

Wiley encyclopedia of chemical biology

Wiley encyclopedia of chemical biology
A Book

by Tadhg P. Begley,John Wiley & Sons

  • Publisher : Unknown Publisher
  • Release : 2009
  • Pages : 329
  • ISBN : 9780471754770
  • Language : En, Es, Fr & De
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Drug Discovery and Development

Drug Discovery and Development
Technology in Transition

by H. P. Rang,Daniel Vasella

  • Publisher : Churchill Livingstone
  • Release : 2006
  • Pages : 346
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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'Drug Discovery and Development' describes the huge complexities involved in bringing a drug to market and how new molecular understanding and techniques can make the process more targeted and successful.

Virtual Screening for Bioactive Molecules, Volume 10

Virtual Screening for Bioactive Molecules, Volume 10
A Book

by Hans-Joachim Böhm,Gisbert Schneider,Hugo Kubinyi,Raimund Mannhold,Hendrik Timmerman

  • Publisher : Wiley-VCH
  • Release : 2000-11-17
  • Pages : 307
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Recent progress in high-throughput screening, combinatorial chemistry and molecular biology has radically changed the approach to drug discovery in the pharmaceutical industry. New challenges in synthesis result in new analytical methods. At present, typically 100,000 to one million molecules have to be tested within a short period and, therefore, highly effective screening methods are necessary for today's researchers - preparing and characterizing one compound after another belongs to the past. Intelligent, computer-based search agents are needed and "virtual screening" provides solutions to many problems. Such screening comprises innovative computational techniques designed to turn raw data into valuable chemical information and to assist in extracting the relevant molecular features. This handbook is unique in bringing together the various efforts in the field of virtual screening to provide the necessary methodological framework for more effective research. Leading experts give a thorough introduction to the state of the art along with a critical assessment of both successful applications and drawbacks. The information collated here will be indispensable for experienced scientists, as well as novices, working in medicinal chemistry and related disciplines.

Pharmaceutical Journal

Pharmaceutical Journal
A Weekly Record of Pharmacy and Allied Sciences

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1889
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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The National Druggist

The National Druggist
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1892
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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