Molecular Connectivity In Chemistry And Drug Research

Author : Lemont Kier
Publisher : Elsevier
ISBN 13 : 0323158315
Total Pages : 272 pages
Book Rating : 4.12/5 ( download)

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Download or read book Molecular Connectivity in Chemistry and Drug Research written by Lemont Kier and published by Elsevier. This book was released on 2012-12-02 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: Medicinal Chemistry, Volume 14: Molecular Connectivity in Chemistry and Drug Research is a 10-chapter text that focuses on the molecular connectivity approach for quantitative evaluation of molecular structure of drugs. Molecular connectivity is a nonempirical derivation of numerical value that encode within them sufficient information to relate to many physicochemical and biological properties. This book outlines first the development of molecular connectivity approach, followed by considerable chapters on its application to evaluation of physicochemical properties of drugs. Other chapters explore the application of molecular connectivity to structure-activity studies in medicinal chemistry. The final chapters provide some reflections, challenges, and potential areas of investigation of molecular connectivity. Advanced undergraduate or graduate students in medicinal chemistry or pharmacology, practicing scientists, and theoretical chemists will find this book invaluable.

Author : Lemont Kier
Publisher : Elsevier
ISBN 13 : 0323158277
Total Pages : 273 pages
Book Rating : 4.75/5 ( download)

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Download or read book Molecular Orbital Theory In Drug Research written by Lemont Kier and published by Elsevier. This book was released on 2012-12-02 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: Medicinal Chemistry, Volume 10: Molecular Orbital Theory in Drug Research is a 12-chapter text that emerged from a series of lectures presented to graduate students in medicinal chemistry at the University of Michigan. After dealing with the general considerations of drug phenomena and quantum theory, this book goes on exploring the various molecular orbital calculation methods and the significance of molecular orbital indices. The subsequent chapters on the applications of molecular orbital theory are organized on the basis of physical chemical phenomena concluded from the studies described to be involved in the biological activity. These chapters also look into the correlations between indices reflecting covalent bond formation and biological activity. This text further examines the charge transfer mechanisms of several drug classes. The remaining chapters are devoted to the use of molecular orbital theory in several aspects of drug research, including molecular conformation, acid-base phenomena, hydrogen bonding, and dispersion forces. This work is directed to the advanced undergraduate or graduate students in medicinal chemistry or pharmacology, as well as to the practicing scientists interested in acquiring some understanding of molecular orbital theory. Theoretical chemists seeking information on biological phenomena amenable to semiempirical molecular orbital study will find this book invaluable.

Author : Lemont Burwell Kier
Publisher :
ISBN 13 :
Total Pages : 288 pages
Book Rating : 4.31/5 ( download)

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Download or read book Molecular Connectivity in Structure-activity Analysis written by Lemont Burwell Kier and published by . This book was released on 1986 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : Kenny B. Lipkowitz
Publisher : Wiley-VCH Verlag GmbH
ISBN 13 : 9781560819158
Total Pages : 414 pages
Book Rating : 4.54/5 ( download)

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Download or read book Reviews in Computational Chemistry written by Kenny B. Lipkowitz and published by Wiley-VCH Verlag GmbH. This book was released on 1995 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume in computational chemistry includes aspects of: theoretical chemistry, physical chemistry, computer graphics in chemistry, molecular structure, and pharmaceutical chemistry.

Author : Li Di
Publisher : Elsevier
ISBN 13 : 0080557619
Total Pages : 549 pages
Book Rating : 4.18/5 ( download)

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Download or read book Drug-like Properties: Concepts, Structure Design and Methods written by Li Di and published by Elsevier. This book was released on 2010-07-26 with total page 549 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Author : Milan Randic
Publisher : CRC Press
ISBN 13 : 1498711529
Total Pages : 472 pages
Book Rating : 4.24/5 ( download)

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Download or read book Solved and Unsolved Problems of Structural Chemistry written by Milan Randic and published by CRC Press. This book was released on 2016-04-21 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: Solved and Unsolved Problems of Structural Chemistry introduces new methods and approaches for solving problems related to molecular structure. It includes numerous subjects such as aromaticity—one of the central themes of chemistry—and topics from bioinformatics such as graphical and numerical characterization of DNA, proteins, and proteomes. It also outlines the construction of novel tools using techniques from discrete mathematics, particularly graph theory, which allowed problems to be solved that many had considered unsolvable. The book discusses a number of important problems in chemistry that have not been fully understood or fully appreciated, such as the notion of aromaticity and conjugated circuits, the generalized Hückel 4n + 2 Rule, and the nature of quantitative structure–property–activity relationships (QSARs), which have resulted in only partially solved problems and approximated solutions that are inadequate. It also describes advantages of mathematical descriptors in QSAR, including their use in screening combinatorial libraries to search for structures with high similarity to the target compounds. Selected problems that this book addresses include: Multiple regression analysis (MRA) Insufficient use of partial ordering in chemistry The role of Kekulé valence structures The problem of protein and DNA alignment Solved and Unsolved Problems of Structural Chemistry collects results that were once scattered in scientific literature into a thoughtful and compact volume. It sheds light on numerous problems in chemistry, including ones that appeared to have been solved but were actually only partially solved. Most importantly, it shows more complete solutions as well as methods and approaches that can lead to actualization of further solutions to problems in chemistry.

Author : Roberto Todeschini
Publisher : John Wiley & Sons
ISBN 13 : 9783527628773
Total Pages : 1257 pages
Book Rating : 4.70/5 ( download)

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Download or read book Molecular Descriptors for Chemoinformatics written by Roberto Todeschini and published by John Wiley & Sons. This book was released on 2009-10-30 with total page 1257 pages. Available in PDF, EPUB and Kindle. Book excerpt: The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new descriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an alphabetical listing of more than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties, while the second volume lists over 6,000 references selected from 450 journals. To make the data even more accessible, the introductory section has been completely re-written and now contains several "walk-through" reading lists of selected keywords for novice users.

Author : Raimund Mannhold
Publisher : John Wiley & Sons
ISBN 13 : 3527621296
Total Pages : 502 pages
Book Rating : 4.93/5 ( download)

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Download or read book Molecular Drug Properties written by Raimund Mannhold and published by John Wiley & Sons. This book was released on 2008-06-25 with total page 502 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Tarek A. Kassim
Publisher : Springer Science & Business Media
ISBN 13 : 9783540235873
Total Pages : 312 pages
Book Rating : 4.76/5 ( download)

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Download or read book Environmental Impact Assessment of Recycled Wastes on Surface and Ground Waters written by Tarek A. Kassim and published by Springer Science & Business Media. This book was released on 2005-07-22 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 2: Risk Analysis. This 3-volume reference presents the latest findings in impact assessment of recycled hazardous waste materials on surface and ground waters. Topics covered include chemodynamics, toxicology, modeling and information systems. The book serves as a practical guide for the monitoring, design, management, or conduct of environmental impact assessment. Each volume contains the table of contents of all volumes.

Author : R. Carbo-Dorca
Publisher : Springer Science & Business Media
ISBN 13 : 3642572731
Total Pages : 138 pages
Book Rating : 4.39/5 ( download)

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Download or read book Molecular Quantum Similarity in QSAR and Drug Design written by R. Carbo-Dorca and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 138 pages. Available in PDF, EPUB and Kindle. Book excerpt: The authors introduce the concept of Molecular Quantum Similarity, developed in their laboratory, in a didactic form. The basis of the concept combines quantum theoretical calculations with molecular structure and properties even for large molecules. They give definitions and procedures to compute similarities molecules and provide graphical tools for visualization of sets of molecules as n-dimensional point charts.