Molecular Connectivity in Structure-Activity Analysis PDF Download
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Author: Lemont B. Kier
Publisher: John Wiley & Sons
ISBN:
Category : Science
Languages : en
Pages : 288
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Book Description
Describes molecular connectivity as a structure-based approach to biological quantitative structure activity (QSAR). Significant advances which have occured over the last 10 years in methodology and its signifiance are covered along with more recent advances in the area of electronic description Some examples of quantitative structure-activity relationships are presented which reveal the value of the method in biological studies. New research is presented, particularly in the areas of shape definition, aromaticity, and molecular flexibility.
Author: Lemont B. Kier
Publisher: John Wiley & Sons
ISBN:
Category : Science
Languages : en
Pages : 288
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Book Description
Describes molecular connectivity as a structure-based approach to biological quantitative structure activity (QSAR). Significant advances which have occured over the last 10 years in methodology and its signifiance are covered along with more recent advances in the area of electronic description Some examples of quantitative structure-activity relationships are presented which reveal the value of the method in biological studies. New research is presented, particularly in the areas of shape definition, aromaticity, and molecular flexibility.
Author: Lemont Kier
Publisher: Elsevier
ISBN: 0323158315
Category : Science
Languages : en
Pages : 272
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Book Description
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: James Devillers
Publisher: CRC Press
ISBN: 9789056992392
Category : Mathematics
Languages : en
Pages : 826
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Book Description
Topological Indices and Related Descriptors in QSAR and QSPAR reviews the state of the art in this field and highlights the important advances in the generation of descriptors calculated directly from the structure of molecules. This long-awaited comprehensive book provides all the necessary information to calculate and use these descriptors for deriving structure-activity and structure-property relationships. Written by leading experts in the field, this book discusses the physicochemical significance, strengths, and weaknesses of these indices and presents numerous examples of applications. This book will be a valuable reference for anyone involved in the use of QSAR and QSPAR in the pharmaceutical, applied chemical, and environmental sciences. It is also suitable for use as a supplementary textbook on related graduate level courses.
Author:
Publisher: IOS Press
ISBN:
Category :
Languages : en
Pages : 4576
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Book Description
Author: Kunal Roy
Publisher: Academic Press
ISBN: 0128016337
Category : Medical
Languages : en
Pages : 494
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Book Description
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. - Includes numerous practical examples related to QSAR methods and applications - Follows the Organization for Economic Co-operation and Development principles for QSAR model development - Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools
Author: Wilfried Draber
Publisher: CRC Press
ISBN: 9780849358593
Category : Technology & Engineering
Languages : en
Pages : 604
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Book Description
This book presents discussions of the most important aspects in the development of agrochemicals. The book covers such broad areas as structure activity and ecotoxicological analyses in comprehensive reviews for general methods and chronicles for individual examples. Topics in structure-activity relationships include how to combine submolecular structures of pharmacological interests and modify them according to chemorational models with computer-aided procedures such as the traditional Hansch-type QSAR, the sequential, simplex optimization, and molecular modeling. Topics in the ecotoxicology of organo phosphorus compounds are discussed in terms of the quantitative structure-toxicity relationship (QSTR). Chronicles of molecular orbital methodology in predicting environmental fates of agrochemicals are also provided. This volume will be invaluable for researchers in the agrochemical and pharmaceutical industries.
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 047012606X
Category : Science
Languages : en
Pages : 547
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Book Description
This second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and quantitative structure-activity relationships (QSAR) using topological and electronic descriptors. A compendium of molecular modeling software will help users select the computational tools they need. Each chapter in 'Reviews in Computational Chemistry' serves as a brief tutorial for organic, physical, pharmaceutical, and biological chemists new to the field. Practitioners will be interested in the recent advances.
Author: Kunal Roy
Publisher: Springer
ISBN: 3319568507
Category : Science
Languages : en
Pages : 555
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Book Description
The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included – two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.
Author: Management Association, Information Resources
Publisher: IGI Global
ISBN: 1522517634
Category : Medical
Languages : en
Pages : 1614
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Book Description
The delivery of optimal pharmaceutical services to patients is a pivotal concern in the healthcare field. By examining current trends and techniques in the industry, processes can be maintained and improved. Pharmaceutical Sciences: Breakthroughs in Research and Practice provides comprehensive coverage of the latest innovations and advancements for pharmaceutical applications. Focusing on emerging drug development techniques and drug delivery for improved health outcomes, this book is ideally designed for medical professionals, pharmacists, researchers, academics, and upper-level students within the growing pharmaceutical industry.
Author: D H Rouvray
Publisher: Elsevier
ISBN: 0857099612
Category : Science
Languages : en
Pages : 400
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Book Description
This volume addresses a number of topological themes of direct relevance to chemists. Topological concepts are now regularly applied in wide areas of chemistry including molecular engineering and design, chemical toxicology, the study of molecular shape, crystal and surface structures, chemical bonding, macromolecular species such as polymers and DNA, and environmental chemistry. Currently, the design and synthesis of new drugs and agrochemicals are of especial importance. The book's prime focus is on the role played by topological indices in the description and characterisation of molecular species. The Wiener index along with a variety of other major topological indices, are discussed with particular reference to the powerful and much used connectivity indices. In this book an international team of leading experts review their respective fields and present their findings.The considerable benefits offered by topological indices in the investigation of chemical problems in science, medicine, and industry are highlighted. The volume records proceedings of the Harry Wiener Memorial Conference on the Role of Topology in Chemistry, held at the University of Georgia in March 2001, and serves as a fitting tribute to the chemical contributions of the late Harry Wiener. - Focuses on the role played by topological indices in the description and characterisation of molecular species - Records the proceedings of the Harry Weiner Memorial Conference on the Role of Topology in Chemistry, held at the University of Georgia in March 2001 - Along with a variety of other major topological indices, the Wiener index is discussed with particular reference to the powerful and much-used connectivity indices
