Fundamentals Of Molecular Similarity

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Fundamentals of Molecular Similarity

Author : Ramon Carbó-Dorca
Publisher : Springer Science & Business Media
ISBN 13 : 1475732732
Total Pages : 365 pages
Book Rating : 4.4/5 (757 download)

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Book Synopsis Fundamentals of Molecular Similarity by : Ramon Carbó-Dorca

Download or read book Fundamentals of Molecular Similarity written by Ramon Carbó-Dorca and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 365 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years the fundamental concepts and applied methodologies of molecular similarity analysis have experienced a revolutionary development. Motivated by the increased degree of understanding of elementary molecular properties on the levels ranging from fundamental quantum chemistry to the complex interactions of biomolecules, and aided by the spectacular progress in computer technology and access to computer power, the area has opened up to many new ideas and new approaches. This book covers topics in quantum similarity approaches, electron density shape analysis methods, and it provides better theoretical understanding of molecular similarity. Additionally, quantitative shape analysis, especially activity relations (QShAR) and the prediction of the pharmacological or toxicological effects of molecules in the related context of quantum QSAR (QQSAR). This volume written by the experts in the various subfields of molecular similarity, provides a collection of the most recent ideas, advances, and methodologies. It is the hope of the Editors that by representing these topics within a single volume, the readers will find a balanced overview of the status of the field. We also hope that the book will serve as a tool for selecting and assessing the best approach for various new types of problems of molecular similarity that may arise and it will provide a set of easy references for further studies and applications.

Fundamental Principles of Molecular Modeling

Author : Anton Amann
Publisher : Springer
ISBN 13 : 9781489902139
Total Pages : 249 pages
Book Rating : 4.9/5 (21 download)

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Book Synopsis Fundamental Principles of Molecular Modeling by : Anton Amann

Download or read book Fundamental Principles of Molecular Modeling written by Anton Amann and published by Springer. This book was released on 2013-06-06 with total page 249 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular similarity has always been an important conceptual tool of chemists, yet systematic approaches to molecular similarity problems have only recently been recognized as a major contributor to our understanding of molecular properties. Advanced approaches to molecular similarity analysis have their foundation in quantum similarity measures, and are important direct or indirect contributors to some of the predictive theoretical, computational, and also experimental methods of modern chemistry. This volume provides a survey of the foundations and the contemporary mathematical and computational methodologies of molecular similarity approaches, where special emphasis is given to applications of similarity studies to a range of practical and industrially significant fields, such as pharmaceutical drug design. The authors of individual chapters are leading experts in various sub-fields of molecular similarity analysis and the related fundamental theoretical chemistry topics, as well as the relevant computational and experimental methodologies. Whereas in each chapter the emphasis is placed on a different area, nevertheless, the overall coverage and the wide scope of the book provides the reader with a general yet sufficiently detailed description that may serve as a good starting point for new studies and applications of molecular similarity approaches. The editors of this volume are grateful to the authors for their contributions, and hope that the readers will find this book a useful and motivating source of information in the rapidly growing field of molecular similarity analysis.

Molecular Quantum Similarity in QSAR and Drug Design

Author : R. Carbo-Dorca
Publisher : Springer Science & Business Media
ISBN 13 : 3642572731
Total Pages : 138 pages
Book Rating : 4.6/5 (425 download)

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Book Synopsis Molecular Quantum Similarity in QSAR and Drug Design by : R. Carbo-Dorca

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.

Computational Medicinal Chemistry for Drug Discovery

Author : Patrick Bultinck
Publisher : CRC Press
ISBN 13 : 0824758633
Total Pages : 829 pages
Book Rating : 4.8/5 (247 download)

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Book Synopsis Computational Medicinal Chemistry for Drug Discovery by : Patrick Bultinck

Download or read book Computational Medicinal Chemistry for Drug Discovery written by Patrick Bultinck and published by CRC Press. This book was released on 2003-12-17 with total page 829 pages. Available in PDF, EPUB and Kindle. Book excerpt: Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands in its selection and authoritative treatment of topics. The book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.

Reviews in Computational Chemistry, Volume 21

Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 0471720887
Total Pages : 475 pages
Book Rating : 4.4/5 (717 download)

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Book Synopsis Reviews in Computational Chemistry, Volume 21 by : Kenny B. Lipkowitz

Download or read book Reviews in Computational Chemistry, Volume 21 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2005-05-06 with total page 475 pages. Available in PDF, EPUB and Kindle. Book excerpt: REVIEWS IN COMPUTATIONAL CHEMISTRY Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. TOPICS COVERED IN Volume 21 iNCLUDE AB INITIO QUANTUM SIMULATION IN SOLID STATE CHEMISTRY; MOLECULAR QUANTUM SIMILARITY; ENUMERATING MOLECULES; VARIABLE SELECTION; BIOMOLECULAR APPLICATIONS OF POISSON-BOLTZMANN METHODS; AND DATA SOURCES AND COMPUTATIONAL APPROACHES FOR GENERATING MODELS OF GENE REGULATORY NETWORKS. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." --JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." --JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Foodinformatics

Author : Karina Martinez-Mayorga
Publisher : Springer
ISBN 13 : 3319102265
Total Pages : 258 pages
Book Rating : 4.3/5 (191 download)

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Book Synopsis Foodinformatics by : Karina Martinez-Mayorga

Download or read book Foodinformatics written by Karina Martinez-Mayorga and published by Springer. This book was released on 2014-11-21 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt: The explosion in the generation of information parallels the explosion of computational resources. The use of computers to collect, store and manipulate chemical information is at the heart of chemoinformatics. These methodologies, whose main target thus far has been the pharmaceutical field, are general and can be applied to other types of chemical data sets, such as those containing food chemicals. While the use of chemical information methodologies to address food-related challenges is still in its infancy, interest is growing and will continue to do so as the methods prove useful, particularly for providing practical solutions to food industry challenges. Foodinformatics gives an overview of basic concepts, applications, tools and perspectives of the emerging field of foodinformatics. The book is an important addition to the literature and will be of interest of food chemists, nutritionists, informaticians and scientists of related fields. About the Editors Karina Martínez-Mayorga, Instituto de Química, UNAM, Mexico City, México and Torrey Pines Institute for Molecular Studies, Port St. Lucie, FL, USA José Luis Medina-Franco, Instituto de Química, UNAM, México City, México, and Torrey Pines Institute for Molecular Studies, Port St. Lucie, FL, USA

Progress in Biological Chirality

Author : Gyula Palyi
Publisher : Elsevier
ISBN 13 : 0080474039
Total Pages : 445 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Progress in Biological Chirality by : Gyula Palyi

Download or read book Progress in Biological Chirality written by Gyula Palyi and published by Elsevier. This book was released on 2004-12-13 with total page 445 pages. Available in PDF, EPUB and Kindle. Book excerpt: Following on from Advances in BioChirality, Progress in Biological Chirality provides a unique summary and review of the most recent developments in the field of biochirality. Living organisms use only one enantiomer of chiral molecules in the majority of biologically important processes. The exact origin and mechanisms for this surprising selectivity are not yet known. This book discusses current research aimed at identifying the scientific reasons that may contribute to this phenomenon. Progress in Biological Chirality takes an interdisciplinary approach to this exciting field, covering a wide range of topics, such as, theory, palaeontology and food technology, to name but a few. This book presents findings via a broad spectrum of scientific approaches making it an excellent overview of Biological Chirality, suitable for postgraduate students, practitioners and researchers in the field of chemistry, biochemistry, biology, palaeontology, and food science with an interest in Chirality. - This book contains 32 chapters written by Authors, who are leading authorities in the field - Presents the most recent research taking place in this highly challenging field - Contains both reference material for the specialist and provides an overview for those who are interested in the fundamental problems of biology and chemistry

Chemical Reactivity Theory

Author : Pratim Kumar Chattaraj
Publisher : CRC Press
ISBN 13 : 1420065440
Total Pages : 612 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Chemical Reactivity Theory by : Pratim Kumar Chattaraj

Download or read book Chemical Reactivity Theory written by Pratim Kumar Chattaraj and published by CRC Press. This book was released on 2009-02-23 with total page 612 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe

Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches

Author : Ramón Carbó
Publisher : Springer Science & Business Media
ISBN 13 : 9780792333098
Total Pages : 342 pages
Book Rating : 4.3/5 (33 download)

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Book Synopsis Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches by : Ramón Carbó

Download or read book Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches written by Ramón Carbó and published by Springer Science & Business Media. This book was released on 1995-07-31 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Similarities in chemical reactivity depend on molecular properties, and are ultimately dependent on the similarities of electronic structures. Fundamentally, quantum chemical similarities are manifested in similarities of molecular behaviour. This book covers both the quantum chemical origins and the methods of phenomenological descriptions of molecular similarity. The emphasis on reactivity is a unique feature. The exposition of computational methods and the prediction of reactivities, as well as the description of actual computer programs constitute important aspects of the book. Specific applications in drug design and techniques for the interpretation of the roles of functional groups in reactivity are of interest in molecular engineering. The selection of topics provides a detailed and balanced introduction to the field of similarity-based assessment of chemical reactivity. For researchers and graduate students in both fundamental chemistry and applied fields, such as biochemistry, pharmacology and drug design.

Advances in Quantum Chemistry

Author : John R. Sabin
Publisher : Elsevier
ISBN 13 : 0080458211
Total Pages : 341 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Advances in Quantum Chemistry by : John R. Sabin

Download or read book Advances in Quantum Chemistry written by John R. Sabin and published by Elsevier. This book was released on 2005-12-20 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics that include an extended and in depth discussion on the calculation of analytical first derivatives of the energy in a similarity transformed equation of motion couples cluster method.

Concepts and Applications of Molecular Similarity

Author : Mark A. Johnson
Publisher : Wiley-Interscience
ISBN 13 :
Total Pages : 420 pages
Book Rating : 4.:/5 (319 download)

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Book Synopsis Concepts and Applications of Molecular Similarity by : Mark A. Johnson

Download or read book Concepts and Applications of Molecular Similarity written by Mark A. Johnson and published by Wiley-Interscience. This book was released on 1990-09-24 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt: Offers authoritative overviews of topics related to the definition, computation and application of molecular similarity and emphasizes current research trends with molecular similarity as the unifying concept. Introduces and defines the concept of molecular similarity and explains how it can be used to explore the data containing 2-D and 3-D chemical information. Addresses the basic problem of relating chemical structures to their associated chemical and biological properties. Final chapters illustrate the use of similarity arguments in the study of chemical reaction pathways and present theoretical approaches to the concept of molecular similarity.

Handbook of Research on Emerging Applications of Fuzzy Algebraic Structures

Author : Jana, Chiranjibe
Publisher : IGI Global
ISBN 13 : 1799801926
Total Pages : 439 pages
Book Rating : 4.7/5 (998 download)

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Book Synopsis Handbook of Research on Emerging Applications of Fuzzy Algebraic Structures by : Jana, Chiranjibe

Download or read book Handbook of Research on Emerging Applications of Fuzzy Algebraic Structures written by Jana, Chiranjibe and published by IGI Global. This book was released on 2019-10-25 with total page 439 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the world of mathematics, the study of fuzzy relations and its theories are well-documented and a staple in the area of calculative methods. What many researchers and scientists overlook is how fuzzy theory can be applied to industries outside of arithmetic. The framework of fuzzy logic is much broader than professionals realize. There is a lack of research on the full potential this theoretical model can reach. The Handbook of Research on Emerging Applications of Fuzzy Algebraic Structures provides emerging research exploring the theoretical and practical aspects of fuzzy set theory and its real-life applications within the fields of engineering and science. Featuring coverage on a broad range of topics such as complex systems, topological spaces, and linear transformations, this book is ideally designed for academicians, professionals, and students seeking current research on innovations in fuzzy logic in algebra and other matrices.

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment

Author : Kunal Roy
Publisher : Academic Press
ISBN 13 : 0128016337
Total Pages : 494 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment by : Kunal Roy

Download or read book Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment written by Kunal Roy and published by Academic Press. This book was released on 2015-03-03 with total page 494 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Conceptual Density Functional Theory and Its Application in the Chemical Domain

Author : Nazmul Islam
Publisher : CRC Press
ISBN 13 : 135136023X
Total Pages : 362 pages
Book Rating : 4.3/5 (513 download)

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Book Synopsis Conceptual Density Functional Theory and Its Application in the Chemical Domain by : Nazmul Islam

Download or read book Conceptual Density Functional Theory and Its Application in the Chemical Domain written by Nazmul Islam and published by CRC Press. This book was released on 2018-06-13 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.

Molecular Similarity in Drug Design

Author : P.M. Dean
Publisher : Springer Science & Business Media
ISBN 13 : 9401113505
Total Pages : 358 pages
Book Rating : 4.4/5 (11 download)

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Book Synopsis Molecular Similarity in Drug Design by : P.M. Dean

Download or read book Molecular Similarity in Drug Design written by P.M. Dean and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular similarity searching is fast becoming a key tool in organic chemistry. In this book, the editor has brought together an international team of authors, each working at the forefront of this technology, providing a timely and concise overview of current research. The chapters focus principally on those methods which have reached sufficient maturity to be of immediate practical use in molecular design.

Molecular Biology of the Cell

Author :
Publisher :
ISBN 13 : 9780815332183
Total Pages : 0 pages
Book Rating : 4.3/5 (321 download)

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Book Synopsis Molecular Biology of the Cell by :

Download or read book Molecular Biology of the Cell written by and published by . This book was released on 2002 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Theoretical and Quantum Chemistry at the Dawn of the 21st Century

Author : Tanmoy Chakraborty
Publisher : CRC Press
ISBN 13 : 1351170945
Total Pages : 635 pages
Book Rating : 4.3/5 (511 download)

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Book Synopsis Theoretical and Quantum Chemistry at the Dawn of the 21st Century by : Tanmoy Chakraborty

Download or read book Theoretical and Quantum Chemistry at the Dawn of the 21st Century written by Tanmoy Chakraborty and published by CRC Press. This book was released on 2018-06-19 with total page 635 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.