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.
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.
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.
Download or read book Advances in Molecular Similarity written by R. Carbo-Dorca and published by Elsevier. This book was released on 1996-12-17 with total page 305 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this text is to provide reviews and monographs on topics involving molecular similarity, ranging from the fundamental physical properties underlying molecular behaviour to applications in industrially important fields such as pharmaceutical drug design and molecular engineering. The editors hope that this series will encourage new ideas and approaches, help to systematize the rapidly accumulating new chemical information, and make chemistry better understood and better applied.
Download or read book Fundamental Principles of Molecular Modeling written by Anton Amann and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 247 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.
Download or read book Advances in Molecular Similarity written by Ramon Carbó-Dorca and published by . This book was released on 1996 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Similarity I written by Kali D. Sen and published by Springer. This book was released on 2014-03-12 with total page 121 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Similarity II written by Kali D. Sen and published by Springer. This book was released on 2014-03-12 with total page 142 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Chemoinformatics and Computational Chemical Biology written by Jürgen Bajorath and published by Humana Press. This book was released on 2010-09-22 with total page 588 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past years, the chem(o)informatics field has further evolved and new application areas have opened up, for example, in the broadly defined area of chemical biology. In Chemoinformatics and Computational Chemical Biology, leading investigators bring together a detailed series of reviews and methods including, among others, system-directed approaches using small molecules, the design of target-focused compound libraries, the study of molecular selectivity, and the systematic analysis of target-ligand interactions. Furthermore, the book delves into similarity methods, machine learning, probabilistic approaches, fragment-based methods, as well as topics that go beyond the current chemoinformatics spectrum, such as knowledge-based modeling of G protein-coupled receptor structures and computational design of siRNA libraries. As a volume in the highly successful Methods in Molecular BiologyTM series, this collection provides detailed descriptions and implementation advice that are exceedingly relevant for basic researchers and practitioners in this highly interdisciplinary research and development area. Cutting-edge and unambiguous, Chemoinformatics and Computational Chemical Biology serves as an ideal guide for experts and newcomers alike to this vital and dynamic field of study.
Download or read book Advances in Molecular Similarity written by R. Carbo-Dorca and published by JAI Press. This book was released on 1996-12-17 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this text is to provide reviews and monographs on topics involving molecular similarity, ranging from the fundamental physical properties underlying molecular behaviour to applications in industrially important fields such as pharmaceutical drug design and molecular engineering. The editors hope that this series will encourage new ideas and approaches, help to systematize the rapidly accumulating new chemical information, and make chemistry better understood and better applied.
Download or read book Molecular Similarity written by Lu Liu and published by . This book was released on 2000 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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.
Download or read book Molecular Similarity written by Neil L. Allan and published by . This book was released on 1995 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Similarity written by P. E. Bowen-Jenkins and published by . This book was released on 1986 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Similarity I written by Kali D. Sen and published by Springer. This book was released on 1995-02-16 with total page 121 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Advances in Molecular Similarity written by and published by . This book was released on 1996 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Similarity Concepts and Applications for Pharmaceutical Research written by Dr Philip Hajduk and published by Wiley. This book was released on 2013-07-22 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular similarity is the foundational principle for drug design, wherein new molecules are designed that are “similar enough” to known compounds to have a good chance at being active but “different enough” to have a chance at being superior. Quantifying the level of similarity or dissimilarity between two molecules has been a long-standing area of investigation, and decades of research have yielded an impressive array of tools and techniques for measuring and calculating these relationships. Molecular Similarity: Concepts and Applications for Pharmaceutical Research provides a comprehensive review of “best practices” within the field of molecular similarity as it applies to drug design, covering fundamentals and concepts, case studies, and strategies for integration. Topics covered include: • theory and concepts in molecular similarity • 1-D, 2-D and 3-D methods for chemical similarity • biochemical similarity • target similarity – pockets and docking • integrating multiple approaches to chemical similarity • case studies in lead discovery, optimization and target discovery; kinome/GPCR profiling; polypharmacology; and off-target discovery Molecular Similarity: Concepts and Applications for Pharmaceutical Research will appeal to both the newcomer and the expert, providing a foundational text upon which to gain familiarity with the field, develop localized strategies, and conduct further research.
