April 12, 2021

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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 : Elsevier
Release Date : 2010-07-26
Category : Science
Total pages :552
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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
Author : Li Di,Edward H Kerns
Publisher : Academic Press
Release Date : 2015-12-17
Category : Science
Total pages :580
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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
Author : Ronald Borchardt,Edward Kerns,Michael Hageman,Dhrien Thakker,James Stevens
Publisher : Springer Science & Business Media
Release Date : 2007-12-31
Category : Medical
Total pages :512
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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
Author : Allen C Templeton,Stephen R. Byrn,Roy J Haskell,Thomas E. Prisinzano
Publisher : Springer
Release Date : 2014-10-31
Category : Medical
Total pages :511
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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
Author : Katya Tsaioun,Steven A. Kates
Publisher : John Wiley & Sons
Release Date : 2011-02-15
Category : Medical
Total pages :512
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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
Author : Raimund Mannhold
Publisher : John Wiley & Sons
Release Date : 2008-06-25
Category : Science
Total pages :502
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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.

Green Approaches in Medicinal Chemistry for Sustainable Drug Design

Green Approaches in Medicinal Chemistry for Sustainable Drug Design
Author : Bimal K. Banik
Publisher : Advances in Green Chemistry
Release Date : 2020-04
Category : Medical
Total pages :610
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Extensive experimentation and high failure rates are a well-recognised downside to the drug discovery process, with the resultant high levels of inefficiency and waste producing a negative environmental impact. Sustainable and Green Approaches in Medicinal Chemistry reveals how medicinal and green chemistry can work together to directly address this issue. After providing essential context to the growth of green chemistry in relation to drug discovery in Part 1, the book goes on to identify a broad range of practical methods and synthesis techniques in Part 2. Part 3 reveals how medicinal chemistry techniques can be used to improve efficiency, mitigate failure and increase the environmental benignity of the entire drug discovery process, whilst Parts 4 and 5 discuss natural products and microwave-induced chemistry. Finally, the role of computers in drug discovery is explored in Part 6.

Drug Design Strategies

Drug Design Strategies
Author : David J. Livingstone,Andrew M. Davis
Publisher : Royal Society of Chemistry
Release Date : 2011-11
Category : Medical
Total pages :498
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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
Author : Oliver Zerbe,Raimund Mannhold,Hugo Kubinyi,Gerd Folkers
Publisher : Wiley-VCH
Release Date : 2003-01-10
Category : Science
Total pages :484
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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.

American Journal of Pharmacy

American Journal of Pharmacy
Author : Anonim
Publisher : Unknown
Release Date : 1891
Category : Pharmacology
Total pages :129
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Textbook of Drug Design and Discovery, Fifth Edition

Textbook of Drug Design and Discovery, Fifth Edition
Author : Kristian Stromgaard,Povl Krogsgaard-Larsen,Ulf Madsen
Publisher : CRC Press
Release Date : 2016-08-19
Category : Medical
Total pages :450
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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.

Adaptive Systems in Drug Design

Adaptive Systems in Drug Design
Author : Gisbert Schneider,Sung-Sau So
Publisher : Eurekah.Com Incorporated
Release Date : 2003
Category : Medical
Total pages :173
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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
Author : Anonim
Publisher : Unknown
Release Date : 1998
Category : Pharmaceutical chemistry
Total pages :129
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Synthetic Methods in Drug Discovery

Synthetic Methods in Drug Discovery
Author : David C. Blakemore,Paul M. Doyle,Yvette M. Fobian
Publisher : Royal Society of Chemistry
Release Date : 2016-05-30
Category :
Total pages :474
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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
Author : Siamak Cyrus Khojasteh,Harvey Wong,Cornelis E.C.A. Hop
Publisher : Springer Science & Business Media
Release Date : 2011-04-07
Category : Medical
Total pages :214
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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.