Concepts and Applications of Molecular Similarity PDF Download
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Author: Mark A. Johnson
Publisher: Wiley-Interscience
ISBN:
Category : Science
Languages : en
Pages : 420
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Book Description
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.
Author: Mark A. Johnson
Publisher: Wiley-Interscience
ISBN:
Category : Science
Languages : en
Pages : 420
Get Book Here
Book Description
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.
Author: Mukund S. Chorghade
Publisher: John Wiley & Sons
ISBN: 047178009X
Category : Science
Languages : en
Pages : 478
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Book Description
From first principles to real-world applications -- here is the first comprehensive guide to drug discovery and development Modern drug discovery and development require the collaborative efforts of specialists in a broadarray of scientific, technical, and business disciplines--from biochemistry to molecular biology, organic chemistry to medicinal chemistry, pharmacology to marketing. Yet surprisingly, until now, there were no authoritative references offering a complete, fully integrated picture of the process. The only comprehensive guide of its kind, this groundbreaking two-volume resource provides an overview of the entire sequence of operations involved in drug discovery and development--from initial conceptualization to commercialization to clinicians and medical practitioners. Volume 1: Drug Discovery describes all the steps in the discovery process, including conceptualizing a drug, creating a library of candidates for testing, screening candidates for in vitro and in vivo activity, conducting and analyzing the results of clinical trials, and modifying a drug as necessary. Volume 2: Drug Development delves into the nitty-gritty details of optimizing the synthetic route, drug manufacturing, outsourcing, and marketing--including drug coloring and delivery methods. Featuring contributions from a world-class team of experts, Drug Discovery and Development: * Features fascinating case studies, including the discovery and development of erythromycin analogs, Tagamet, and Ultiva (remifentanil) * Discusses the discovery of medications for bacterial infections, Parkinson's disease, psoriasis, peptic ulcers, atopic dermatitis, asthma, and cancer * Includes chapters on combinatorial chemistry, molecular biology-based drug discovery, genomics, and chemogenomics Drug Discovery and Development is an indispensable working resource for industrialchemists, biologists, biochemists, and executives who work in the pharmaceutical industry.
Author: Gisbert Schneider
Publisher: John Wiley & Sons
ISBN: 9783527314324
Category : Science
Languages : en
Pages : 284
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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).
Author: Fidele Ntie-Kang
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110669064
Category : Science
Languages : en
Pages : 333
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Book Description
Vol. 2 of Chemoinformatics of Natural Products introduces the reader to the currently available tools for toxicity prediction, drug property prediction, an enumeration of compounds, scaffolds and functional groups in nature, computational methods for lead identification, metabolite biosynthesis, etc. Selected case studies and hands-on tutorial exercises have been included.
Author: R. Carbó-Dorca
Publisher: Elsevier
ISBN: 0080552269
Category : Science
Languages : en
Pages : 313
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Book Description
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.
Author: Jürgen Bajorath
Publisher: John Wiley & Sons
ISBN: 1118743091
Category : Science
Languages : en
Pages : 483
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Book Description
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.
Author: Roberto Todeschini
Publisher: John Wiley & Sons
ISBN: 3527613110
Category : Science
Languages : en
Pages : 688
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Book Description
Quantitative studies on structure-activity and structure-property relationships are powerful tools in directed drug research. In recent years, various strategies have been developed to characterize and classify structural patterns by means of molecular descriptors. It has become possible not only to assess diversities or similarities of structure databases, but molecular descriptors also facilitate the identification of potential bioactive molecules from the rapidly increasing number of compound libraries. They even allow for a controlled de-novo design of new lead structures. This is the most comprehensive collection of molecular descriptors and presents a detailed review from the origins of this research field up to present day. This practically oriented reference book gives a thorough overview of the different molecular descriptors representations and their corresponding molecular descriptors. All descriptors are listed with their definition, symbols and labels, formulas, some numerical examples, data and molecular graphs, while numerous figures and tables aid comprehension of the definitions. Cross-references throughout, a list of acronyms and notations allow easy access to the information needed to solve a specific research problem. Examples of descriptor calculations along with tables of descriptor values for a set of selected reference compounds and an up-to-date reference list add to the practical value of the book, making it an invaluable guide for all those dealing with bioactive molecules as well as for researchers.
Author: P.M. Dean
Publisher: Springer Science & Business Media
ISBN: 9401113505
Category : Science
Languages : en
Pages : 358
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Book Description
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.
Author: Andrew R. Leach
Publisher: Springer
ISBN: 1402062915
Category : Science
Languages : en
Pages : 260
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Book Description
This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.
Author: Rudy J Richardson
Publisher: Royal Society of Chemistry
ISBN: 1782623736
Category : Science
Languages : en
Pages : 349
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Book Description
The network approaches of systems pharmacology and toxicology serve as early predictors of the most relevant screening approach to pursue both in drug discovery and development and ecotoxicological assessments. Computational approaches have the potential to improve toxicological experimental design, enable more rapid drug efficacy and safety testing and also reduce the number of animals used in experimentation. Rapid advances in availability of computing technology hold tremendous promise for advancing applied and basic science and increasing the efficiency of risk assessment. This book provides an understanding of the basic principles of computational toxicology and the current methods of predictive toxicology using chemical structures, toxicity-related databases, in silico chemical-protein docking, and biological pathway tools. The book begins with an introduction to systems pharmacology and toxicology and computational tools followed by a section exploring modelling adverse outcomes and events. The second part of the book covers the discovery of protein targets and the characterisation of toxicant-protein interactions. Final chapters include case studies and additionally discuss interactions between phytochemicals and Western therapeutics. This book will be useful for scientists involved in environmental research and risk assessment. It will be a valuable resource for postgraduate students and researchers wishing to learn about key methods used in studying biological targets both from a toxicity and pharmacological activity standpoint.
