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 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 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 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 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 Advances in Molecular Similarity written by R. Carbó-Dorca and published by Elsevier. This book was released on 1999-02-18 with total page 313 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume highlights some of the advances in molecular similarity. Molecular similarity research is a dynamic field where the rapid transfer of ideas and methodologies from the theoretical, quantum chemical and mathematical chemistry disciplines to efficient algorithms and computer programs used in industrially important applications is especially evident. These applications often serve as motivating factors toward new advances in the fundamental and theoretical fields, and the combination of intellectual challenge and practical utility provides mutual advantages to theoreticians and experimentalists. The aim of this volume is to present an overview of the current methodologies of molecular similarity studies, and to point out new challenges, unsolved problems, and areas where important new advances can be expected.
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 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 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 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 Molecular Similarity written by Martin Frank Parretti and published by . This book was released on 1999 with total page 332 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 Fundamental Principles of Molecular Modeling written by Anton Amann and published by Springer. This book was released on 2013-05-31 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.
Download or read book Using Molecular Similarity Analysis for Structure activity Relationship Studies written by Weiguo Fan and published by . This book was released on 2012 with total page 191 pages. Available in PDF, EPUB and Kindle. Book excerpt: This dissertation describes an efficient algorithm for finding the maximal common substructure (MaCS) of a pair of molecules, each represented as a labeled graph. The size of the MaCS, expressed as the total number of non-hydrogen atoms and bonds (NAB), is used as the basis for calculating a molecular similarity index (MSI) and a topological distance parameter (TD). The theoretical basis of the algorithm and running time enhancements are discussed. The algorithm uses a subgraph isomorphism approach to finding the maximum common subgraph (MCSG) as well as its implementation in a program named TOPSIM (TOPological SIMilarity). Also described are new algorithms for eliminating the output of redundant substructure pairs and identifying topologically equivalent substructure pairs. In generating the maximum common subgraph (MCSG), the algorithm can handle the special cases when one molecule is a subgraph or a mirror image of another molecule or when the two molecules are identical but have different molfile representations. The algorithm for building the minimum superstructure (MiCS) of two or more molecules and its application are also addressed in this dissertation. TOPSIM is used to analyze molecular structural similarities. Because a molecule s̋ structure relates to its biological activities, structurally similar molecules are often compared regarding their activities in molecular research. SAM (Structure-Activity Map) graphically displays one activity across a group of molecules. This dissertation provides advances in the molecular similarity research using improvements developed for SAM and TOPSIM. An algorithm was developed to identify linearly related molecules called structural ordering (SO). Advantage of using SO with SAM is demonstrated in this study by examining the antioxidant activities of flavonoids. Besides the two-dimensional SAM which only displays one activity across multiple molecules, this dissertation proposed a third dimension called a layer, along which various activities can be displayed. The study of multiple human-beneficial activities of flavonoids was conducted to illustrate the applicability of the 2-D and 3-dimensional SAMs. Together with the SO algorithm, important multi-structure-activity relationships were identified. A web-based version of TOPSIM was developed to allow the remote accesses. Some limitations of the algorithms and directions to future work are also discussed in this dissertation.
Download or read book Chemoinformatics for Drug Discovery written by Jürgen Bajorath and published by John Wiley & Sons. This book was released on 2013-09-25 with total page 483 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemoinformatics strategies to improve drug discovery results With contributions from leading researchers in academia and the pharmaceutical industry as well as experts from the software industry, this book explains how chemoinformatics enhances drug discovery and pharmaceutical research efforts, describing what works and what doesn't. Strong emphasis is put on tested and proven practical applications, with plenty of case studies detailing the development and implementation of chemoinformatics methods to support successful drug discovery efforts. Many of these case studies depict groundbreaking collaborations between academia and the pharmaceutical industry. Chemoinformatics for Drug Discovery is logically organized, offering readers a solid base in methods and models and advancing to drug discovery applications and the design of chemoinformatics infrastructures. The book features 15 chapters, including: What are our models really telling us? A practical tutorial on avoiding common mistakes when building predictive models Exploration of structure-activity relationships and transfer of key elements in lead optimization Collaborations between academia and pharma Applications of chemoinformatics in pharmaceutical research experiences at large international pharmaceutical companies Lessons learned from 30 years of developing successful integrated chemoinformatic systems Throughout the book, the authors present chemoinformatics strategies and methods that have been proven to work in pharmaceutical research, offering insights culled from their own investigations. Each chapter is extensively referenced with citations to original research reports and reviews. Integrating chemistry, computer science, and drug discovery, Chemoinformatics for Drug Discovery encapsulates the field as it stands today and opens the door to further advances.
Download or read book Developments in Molecular Shape Analysis to Establish Spatial Similarity Among Flexible Molecules written by Benjamin Joseph Burke and published by . This book was released on 1993 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book De novo Molecular Design written by Gisbert Schneider and published by Wiley-VCH. This book was released on 2013-12-23 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Systematically examining current methods and strategies, this ready reference covers a wide range of molecular structures, from organic-chemical drugs to peptides, Proteins and nucleic acids, in line with emerging new drug classes derived from biomacromolecules. A leader in the field and one of the pioneers of this young discipline has assembled here the most prominent experts from across the world to provide first-hand knowledge. While most of their methods and examples come from the area of pharmaceutical discovery and development, the approaches are equally applicable for chemical probes and diagnostics, pesticides, and any other molecule designed to interact with a biological system. Numerous images and screenshots illustrate the many examples and method descriptions. With its broad and balanced coverage, this will be the firststop resource not only for medicinal chemists, biochemists and biotechnologists, but equally for bioinformaticians and molecular designers for many years to come. From the content: * Reaction-driven de novo design * Adaptive methods in molecular design * Design of ligands against multitarget profiles * Free energy methods in ligand design * Fragment-based de novo design * Automated design of focused and target family-oriented compound libraries * Molecular de novo design by nature-inspired computing * 3D QSAR approaches to de novo drug design * Bioisosteres in de novo design * De novo design of peptides, proteins and nucleic acid structures, including RNA aptamers and many more.
