Author: Publisher:
ISBN:
Category :
Languages : en
Pages :
Book Description
QSAR & Molecular Modelling in Rational Design of Bioactive Molecules
Author: Designing Bioactive Molecules
Author: Yvonne Connolly MartinPublisher:
ISBN:
Category : Biomolecules
Languages : en
Pages : 308
Book Description
Three-dimensional structural information often provides the key to dis covering or designing bioactive molecules and compounds. This volume c overs the principal computational techniques for processing three-dime nsional structures of small molecules and compounds. It describes data base construction and searching, analysis of structure-activity relati onships by pharmacophore mapping and QSAR, prediction of biological po tency of small molecules and compounds by QSAR and by docking to macro molecular targets. The book also includes a chapter on de novo design of ligands to fit a macromolecular target.
QSAR and Molecular Modelling in Rational Design of Bioactive Milecules
Author: Esin Aki SenerPublisher:
ISBN: 9789750078200
Category :
Languages : en
Pages : 583
Book Description
QSAR, Rational Approaches to the Design of Bioactive Compounds
Author: C. SilipoPublisher: Elsevier Publishing Company
ISBN:
Category : Medical
Languages : en
Pages : 604
Book Description
Quantitative structure-activity relationships constitute a subject which has seen enormous growth in the past decade. Techniques which have been developed and used widely outside of medicinal chemistry are now used by those working with QSAR. These techniques employ powerful computers, molecular graphics systems and sophisticated software. Although QSAR techniques have been developed to optimize activities of known sets of analogs, recent methodologies suggest that these techniques can be useful in the modeling of new chemical entities. The contributions in this state-of-the-art volume cover a wide range of disciplines, tools and ideas which will be of interest to medicinal chemists, pharmacologists and biologists. The book gives an update of progress in the science of the quantitative approaches of the interface between chemistry, physical chemistry and biology-pharmacology. The use of molecular graphics, computational and conformational methods in drug research is extensively covered.
Guidebook on Molecular Modeling in Drug Design
Author: N. Claude CohenPublisher: Elsevier
ISBN: 0080532330
Category : Science
Languages : en
Pages : 376
Book Description
Specially designed computer software is revolutionizing procedures for structured or rational drug design and discovery. The Guidebook on Molecular Modeling in Drug Design serves as a manual for the analysis ofmolecular structure and the correlation of these structures with pharmacological reactions. Intended as an introductory guide for advanced students and professionals with an interest in computer-assisted modeling for drug design and discovery, this bookwill also be of interest to medicinal and organic chemists, pharmaceutical researchers, pharmacologists, and biochemists who want to gain further insight into this rapidly advancing field.Molecular modeling is assuming an important role in the understanding of three-dimensional aspects in the specificity of drug-receptor interactions at the molecular level. This research area has become a well-established discipline in pharmaceutical research. It has created unprecedented opportunities in assisting medicinal chemists in the design of new therapeutic agents. Advances made in computer hardware and in theoretical medicinal chemistry have brought high-performance computing and graphics tools within reach of most academic and industrial laboratories, facilitating the development of useful approaches to rational drug design.The Guidebook on Molecular Modeling in Drug Design serves as a manual for the analysis of the molecular structure of biological molecules and drugs and the correlation of these structures with pharmacological actions. Intended as a guide for advanced students and professionals with an interest in computer-assisted modeling for drug design and discovery, this book will also be of interest to medicinal and organic chemists, pharmaceutical researchers, pharmacologists, and biochemists who want to gain further insight into this rapidly advancing field.
Computer-Aided Drug Design
Author: Aman ThakurPublisher: Walter de Gruyter GmbH & Co KG
ISBN: 3111434850
Category : Science
Languages : en
Pages : 352
Book Description
Computer-Aided Drug Design (CADD) is a comprehensive guide designed for both beginners and experienced users in CADD. This book covers the fundamental principles and gradually delves into more advanced concepts and techniques, making it an invaluable resource to anyone interested in CADD. It begins by establishing a solid foundation, explaining the core concepts of CADD, the user interface and essential tools. It covers QSAR, molecular docking, homology modeling, virtual screening, pharmacophore modeling, ensuring that the reader can quickly become proficient in CADD. The book provides in-depth insights into 3D modeling, rendering, and parametric design. The style of the book is simple, every topic begins from the very basics and explores advanced levels with clarity. Practical examples, step-by-step tutorials and hands-on exercises, are included for better understanding.
3D QSAR in Drug Design
Author: Hugo KubinyiPublisher: Springer Science & Business Media
ISBN: 9789072199140
Category : Medical
Languages : en
Pages : 796
Book Description
Progress in medicinal chemistry and in drug design depends on our ability to understand the interactions of drugs with their biological targets. Classical QSAR studies describe biological activity in terms of physicochemical properties of substituents in certain positions of the drug molecules. The purpose of this book is twofold: On the one hand, both the novice and the experienced user will be introduced to the theory and application of 3D QSAR analyses, and on the other, a comprehensive overview of the scope and limitations of these methods is given. The detailed discussion of the present state of the art should enable scientists to further develop and improve these powerful new tools. The greater part of the book is dedicated to the theoretical background of 3D QSAR and to a discussion of CoMFA applications. In addition, various other 3D QSAR approaches and some CoMFA-related methods are described in detail. Thus, the book should be valuable for medicinal, agricultural and theoretical chemists, biochemists and biologists, as well as for other scientists interested in drug design. Its content, starting at a very elementary level and proceeding to the latest methodological results, the strengths and limitations of 3D QSAR approaches, makes the book also appropriate as a text for teaching and for graduate student courses.
Molecular Modeling and Prediction of Bioactivity
Author: Klaus GundertoftePublisher: Springer Science & Business Media
ISBN: 1461541417
Category : Science
Languages : en
Pages : 490
Book Description
Much of chemistry, molecular biology, and drug design, are centered around the relationships between chemical structure and measured properties of compounds and polymers, such as viscosity, acidity, solubility, toxicity, enzyme binding, and membrane penetration. For any set of compounds, these relationships are by necessity complicated, particularly when the properties are of biological nature. To investigate and utilize such complicated relationships, henceforth abbreviated SAR for structure-activity relationships, and QSAR for quantitative SAR, we need a description of the variation in chemical structure of relevant compounds and biological targets, good measures of the biological properties, and, of course, an ability to synthesize compounds of interest. In addition, we need reasonable ways to construct and express the relationships, i. e. , mathematical or other models, as well as ways to select the compounds to be investigated so that the resulting QSAR indeed is informative and useful for the stated purposes. In the present context, these purposes typically are the conceptual understanding of the SAR, and the ability to propose new compounds with improved property profiles. Here we discuss the two latter parts of the SARlQSAR problem, i. e. , reasonable ways to model the relationships, and how to select compounds to make the models as "good" as possible. The second is often called the problem of statistical experimental design, which in the present context we call statistical molecular design, SMD. 1.
Molecular Design
Author: Gisbert SchneiderPublisher: John Wiley & Sons
ISBN: 9783527314324
Category : Science
Languages : en
Pages : 284
Book Description
Kleine Moleküle für Einsteiger: Dieser für Lehre und Selbststudium gleichermaßen geeignete Band behandelt den computergestützten Entwurf von Wirkstoffen, Enzyminhibitoren, Sonden und Markern für Biomoleküle und führt den Leser bis zum ersten eigenen De-Novo-Design eines funktionellen Moleküls. Gestützt auf lange Erfahrung im Molecular-Modeling-Umfeld erläutern die Autoren, welche Fragen mit den beschriebenen Methoden beantwortet werden können (und welche nicht).
3D QSAR in Drug Design
Author: Hugo KubinyiPublisher: Springer Science & Business Media
ISBN: 0306468581
Category : Science
Languages : en
Pages : 349
Book Description
Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series, 3D QSAR in Drug Design. Theory, Methods and Applications, published in 1993. The aim of that early book was to contribute to the understanding and the further application of CoMFA and related approaches and to facilitate the appropriate use of these methods. Since then, hundreds of papers have appeared using the quickly developing techniques of both 3D QSAR and computational sciences to study a broad variety of biological problems. Again the editor(s) felt that the time had come to solicit reviews on published and new viewpoints to document the state of the art of 3D QSAR in its broadest definition and to provide visions of where new techniques will emerge or new appli- tions may be found. The intention is not only to highlight new ideas but also to show the shortcomings, inaccuracies, and abuses of the methods. We hope this book will enable others to separate trivial from visionary approaches and me-too methodology from in- vative techniques. These concerns guided our choice of contributors. To our delight, our call for papers elicited a great many manuscripts.