Chemometric Methods In Molecular Design

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Chemometric Methods in Molecular Design

Author : Han van de Waterbeemd
Publisher : John Wiley & Sons
ISBN 13 : 352761544X
Total Pages : 379 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Chemometric Methods in Molecular Design by : Han van de Waterbeemd

Download or read book Chemometric Methods in Molecular Design written by Han van de Waterbeemd and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 379 pages. Available in PDF, EPUB and Kindle. Book excerpt: The statistical analysis of experimental and theoretical data lies at the heart of modern drug design. This practice-oriented handbook is a comprehensive account of modern chemometric methods in molecular design. It presents strategies for making more rational choices in the planning of syntheses, and describes techniques for analyzing biological and chemical data. Written by the world's experts, it provides in-depth information on * molecular concepts * experimental design in the planning of syntheses * multivariate analysis of chemical and biological data * statistical validation of QSAR results An additional benefit: the book contains a critical survey of commercially available software packages both for statistical analysis as well as for special applications. Industrial and academic researches in medicinal chemistry and organic chemistry will value this book as a useful source of information for their daily work. Also available: Advanced Computer-Assisted Techniques in Drug Discovery, edited by H. van de Waterbeemd

Chemometric Methods in Molecular Design, Volume 2

Author : Han van de Waterbeemd
Publisher : Wiley-VCH
ISBN 13 :
Total Pages : 388 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Chemometric Methods in Molecular Design, Volume 2 by : Han van de Waterbeemd

Download or read book Chemometric Methods in Molecular Design, Volume 2 written by Han van de Waterbeemd and published by Wiley-VCH. This book was released on 1995-02-22 with total page 388 pages. Available in PDF, EPUB and Kindle. Book excerpt: Edited by R. Mannhold, P. Krogsgaard-Larsen, H. Timmerman Chemometric Methods in Molecular Design Edited by Han van de Waterbeemd Volume 2 The statistical analysis of experimental and theoretical data lies at the heart of modern drug design. This practice-oriented handbook is a comprehensive account of modern chemometric methods in molecular design. It presents strategies for making more rational choices in the planning of syntheses, and describes techniques for analyzing biological and chemical data. Written by the world's experts, it provides in-depth information on molecular concepts experimental design in the planning of syntheses multivariate analysis of chemical and biological data statistical validation of QSAR results An additional benefit: the book contains a critical survey of commercially available software packages both for statistical analysis as well as for special applications. Industrial and academic researches in medicinal chemistry and organic chemistry will value this book as a useful source of information for their daily work. Also available: Advanced Computer-Assisted Techniques in Drug Discovery, edited by H. van de Waterbeemd.

Chemometrics in Spectroscopy

Author : Howard Mark
Publisher : Academic Press
ISBN 13 : 0128053305
Total Pages : 1092 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Chemometrics in Spectroscopy by : Howard Mark

Download or read book Chemometrics in Spectroscopy written by Howard Mark and published by Academic Press. This book was released on 2018-07-13 with total page 1092 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemometrics in Spectroscopy, Second Edition, provides the reader with the methodology crucial to apply chemometrics to real world data. It allows scientists using spectroscopic instruments to find explanations and solutions to their problems when they are confronted with unexpected and unexplained results. Unlike other books on these topics, it explains the root causes of the phenomena that lead to these results. While books on NIR spectroscopy sometimes cover basic chemometrics, they do not mention many of the advanced topics this book discusses. In addition, traditional chemometrics books do not cover spectroscopy to the point of understanding the basis for the underlying phenomena. The second edition has been expanded with 50% more content covering advances in the field that have occurred in the last 10 years, including calibration transfer, units of measure in spectroscopy, principal components, clinical data reporting, classical least squares, regression models, spectral transfer, and more. - Written in the column format of the authors' online magazine - Presents topical and important chapters for those involved in analysis work, both research and routine - Focuses on practical issues in the implementation of chemometrics for NIR Spectroscopy - Includes a companion website with 350 additional color figures that illustrate CLS concepts

Evolutionary Algorithms in Molecular Design

Author : David E. Clark
Publisher : John Wiley & Sons
ISBN 13 : 352761317X
Total Pages : 288 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Evolutionary Algorithms in Molecular Design by : David E. Clark

Download or read book Evolutionary Algorithms in Molecular Design written by David E. Clark and published by John Wiley & Sons. This book was released on 2008-11-21 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: When trying to find new methods and problem-solving strategies for their research, scientists often turn to nature for inspiration. An excellent example of this is the application of Darwin's Theory of Evolution, particularly the notion of the 'survival of the fittest', in computer programs designed to search for optimal solutions to many kinds of problems. These 'evolutionary algorithms' start from a population of possible solutions to a given problem and, by applying evolutionary principles, evolve successive generations with improved characteristics until an optimal, or near-optimal, solution is obtained. This book highlights the versatility of evolutionary algorithms in areas of relevance to molecular design with a particular focus on drug design. The authors, all of whom are experts in their field, discuss the application of these computational methods to a wide range of research problems including conformational analysis, chemometrics and quantitative structure-activity relationships, de novo molecular design, chemical structure handling, combinatorial library design, and the study of protein folding. In addition, the use of evolutionary algorithms in the determination of structures by X-ray crystallography and NMR spectroscopy is also covered. These state-of-the-art reviews, together with a discussion of new techniques and future developments in the field, make this book a truly valuable and highly up-to-date resource for anyone engaged in the application or development of computer-assisted methods in scientific research.

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.

Cheminformatics and its Applications

Author : Amalia Stefaniu
Publisher : BoD – Books on Demand
ISBN 13 : 1838800670
Total Pages : 192 pages
Book Rating : 4.8/5 (388 download)

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Book Synopsis Cheminformatics and its Applications by : Amalia Stefaniu

Download or read book Cheminformatics and its Applications written by Amalia Stefaniu and published by BoD – Books on Demand. This book was released on 2020-07-15 with total page 192 pages. Available in PDF, EPUB and Kindle. Book excerpt: Cheminformatics has emerged as an applied branch of Chemistry that involves multidisciplinary knowledge, connecting related fields such as chemistry, computer science, biology, pharmacology, physics, and mathematical statistics.The book is organized in two sections, including multiple aspects related to advances in the development of informatic tools and their specific use in compound structure databases with various applications in life sciences, mainly in medicinal chemistry, for identification and development of new therapeutically active molecules. The book covers aspects related to genomic analysis, semantic similarity, chemometrics, pattern recognition techniques, chemical reactivity prediction, drug-likeness assessment, bioavailability, biological target recognition, machine-based drug discovery and design. Results from various computational tools and methods are discussed in the context of new compound design and development, sharing promising opportunities, and perspectives.

Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens

Author : Romualdo Benigni
Publisher : CRC Press
ISBN 13 : 0203010825
Total Pages : 302 pages
Book Rating : 4.2/5 (3 download)

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Book Synopsis Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens by : Romualdo Benigni

Download or read book Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens written by Romualdo Benigni and published by CRC Press. This book was released on 2003-02-26 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: Applied with success in a number of areas, QSAR studies have become particularly popular in the rational design of drugs and pesticides. Much has been published on the principles of QSAR in this area, but not on their application s to toxic chemicals. This book provides the first comprehensive, interdisciplinary presentation of QSAR studies on

Adaptive Systems in Drug Design

Author : Gisbert Schneider
Publisher : CRC Press
ISBN 13 : 149871370X
Total Pages : 184 pages
Book Rating : 4.4/5 (987 download)

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Book Synopsis Adaptive Systems in Drug Design by : Gisbert Schneider

Download or read book Adaptive Systems in Drug Design written by Gisbert Schneider and published by CRC Press. This book was released on 2002-10-01 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt: A brief history of drug design presented to make clear that there are fashions in this important field and that they change rather rapidly. This is due in part to the fact that the way that a new paradigm is accepted in a drug company often does not depend on its scientific merit alone.

Pharmacophore Perception, Development, and Use in Drug Design

Author : Osman F. Güner
Publisher : Internat'l University Line
ISBN 13 : 9780963681768
Total Pages : 600 pages
Book Rating : 4.6/5 (817 download)

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Book Synopsis Pharmacophore Perception, Development, and Use in Drug Design by : Osman F. Güner

Download or read book Pharmacophore Perception, Development, and Use in Drug Design written by Osman F. Güner and published by Internat'l University Line. This book was released on 2000 with total page 600 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the early 1900s, Paul Ehrlich first defined pharmacophores as molecule frameworks that carry the essential features responsible for a drug's biological activity, and the modern definition is little changed. The 27 studies here begin by tracing the evolution of the concept in pharmaceutical research, then cover analog-based and receptor-based varieties, new algorithms, and the future of research. Among the specific topics: pharmacophores based on multiple common-feature alignments; modeling programs including HypoGen, DISCO, Catalyst, HipHop, GASP, Chem-X, Apex-3D, CoMFA; pharmacophore-based molecular docking, a technique for developing a pharmacophore model that accommodates inherent protein flexibility; and the effect of variable weights and tolerances on predictive model generation. Books in Print lists only one other book on the topic of pharmacophores. Annotation copyrighted by Book News, Inc., Portland, OR

Molecular Modeling and Prediction of Bioactivity

Author : Klaus Gundertofte
Publisher : Springer Science & Business Media
ISBN 13 : 1461541417
Total Pages : 490 pages
Book Rating : 4.4/5 (615 download)

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Book Synopsis Molecular Modeling and Prediction of Bioactivity by : Klaus Gundertofte

Download or read book Molecular Modeling and Prediction of Bioactivity written by Klaus Gundertofte and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 490 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Studies in Natural Products Chemistry

Author : Atta-ur Rahman
Publisher : Elsevier
ISBN 13 : 0323912958
Total Pages : 476 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis Studies in Natural Products Chemistry by : Atta-ur Rahman

Download or read book Studies in Natural Products Chemistry written by Atta-ur Rahman and published by Elsevier. This book was released on 2023-05-23 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: Studies in Natural Products Chemistry, Volume 77 covers the synthesis or testing and recording of the medicinal properties of natural products, providing cutting-edge accounts of fascinating developments in the isolation, structure elucidation, synthesis, biosynthesis and pharmacology of a diverse array of bioactive natural products. With rapid developments in spectroscopic techniques and accompanying advances in high-throughput screening techniques, it has become possible to isolate and then determine the structures and biological activity of natural products rapidly, thus opening up exciting opportunities in the field of new drug development to the pharmaceutical industry. This book covers the synthesis or testing and recording of the medicinal properties of natural products, providing cutting edge accounts of the fascinating developments in the isolation, structure elucidation, synthesis, biosynthesis and pharmacology of a diverse array of bioactive natural products. - Focuses on the chemistry of bioactive natural products - Contains contributions by leading authorities in the field of natural products chemistry - Presents sources of new pharmacophores

Reviews in Computational Chemistry, Volume 17

Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 0471458813
Total Pages : 431 pages
Book Rating : 4.4/5 (714 download)

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Book Synopsis Reviews in Computational Chemistry, Volume 17 by : Kenny B. Lipkowitz

Download or read book Reviews in Computational Chemistry, Volume 17 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2003-05-08 with total page 431 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. 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

Molecular Descriptors for Chemoinformatics

Author : Roberto Todeschini
Publisher : John Wiley & Sons
ISBN 13 : 9783527628773
Total Pages : 1257 pages
Book Rating : 4.6/5 (287 download)

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Book Synopsis Molecular Descriptors for Chemoinformatics by : Roberto Todeschini

Download or read book Molecular Descriptors for Chemoinformatics written by Roberto Todeschini and published by John Wiley & Sons. This book was released on 2009-10-30 with total page 1257 pages. Available in PDF, EPUB and Kindle. Book excerpt: The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new descriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an alphabetical listing of more than 3300 descriptors and related terms for chemoinformatic analysis of chemical compound properties, while the second volume lists over 6,000 references selected from 450 journals. To make the data even more accessible, the introductory section has been completely re-written and now contains several "walk-through" reading lists of selected keywords for novice users.

Advanced Computer-Assisted Techniques in Drug Discovery

Author : Han van de Waterbeemd
Publisher : John Wiley & Sons
ISBN 13 : 3527615660
Total Pages : 363 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Advanced Computer-Assisted Techniques in Drug Discovery by : Han van de Waterbeemd

Download or read book Advanced Computer-Assisted Techniques in Drug Discovery written by Han van de Waterbeemd and published by John Wiley & Sons. This book was released on 2008-09-26 with total page 363 pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of powerful computers has revolutionized molecular design and drug discovery. Thoroughly researched and well-structured, this comprehensive handbook covers highly effective and efficient techniques in 3D-QSAR and advanced statistical analysis. The emphasis is on showing users how to apply these methods and avoid costly and time-consuming methodical errors. Topics covered include * combination of statistical methods and molecular modeling tools * rational use of databases * advanced statistical techniques * neural networks and expert systems in molecular design This book addresses the practitioner in industry and research, as well as the novice wishing to become acquainted with modern tools in medicinal chemistry.

The Practice of Medicinal Chemistry

Author : Camille Georges Wermuth
Publisher : Elsevier
ISBN 13 : 0080497772
Total Pages : 792 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis The Practice of Medicinal Chemistry by : Camille Georges Wermuth

Download or read book The Practice of Medicinal Chemistry written by Camille Georges Wermuth and published by Elsevier. This book was released on 2003-06-11 with total page 792 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Practice of Medicinal Chemistry, 2E, is a single-volume source on the practical aspects of medicinal chemistry. The successful first edition was nicknamed "The Bible" by medicinal chemists, and the second edition has been updated, expanded and refocused to reflect developments over the last decade. Emphasis is put on how medicinal chemists conduct their search for and design of new drug entities. In contrast to competing books, it focuses on the chemistry rather than pharmacological concepts or descriptions of the various therapeutic classes of drugs. Most medicinal chemists working in the pharmaceutical industry are organic synthetic chemists who must acquire a strong knowledge of medicinal chemistry as they enter the industry. This book aims to be their practical handbook - a complete guide to the drug discovery process. - The only book available dealing with the practical aspects of medicinal chemistry - Serves as a complete guide to the drug discovery process, from conception of the molecules to drug production - Updated chapters devoted to the discovery of new lead compounds, including combinatorial chemistry

Neural Networks in QSAR and Drug Design

Author : James Devillers
Publisher : Academic Press
ISBN 13 : 0080537383
Total Pages : 309 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis Neural Networks in QSAR and Drug Design by : James Devillers

Download or read book Neural Networks in QSAR and Drug Design written by James Devillers and published by Academic Press. This book was released on 1996-08-09 with total page 309 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive and impeccably edited, Neural Networks in QSAR and Drug Design is the first book to present an all-inclusive coverage of the topic. The book provides a practice-oriented introduction to the different neural network paradigms, allowing the reader to easily understand and reproduce the results demonstrated. Numerous examples are detailed, demonstrating a variety of applications to QSAR and drug design.The contributors include some of the most distinguished names in the field, and the book provides an exhaustive bibliography, guiding readers to all the literature related to a particular type of application or neural network paradigm. The extensive index acts as a guide to the book, and makes retrieving information from chapters an easy task. A further research aid is a list of software with indications of availablility and price, as well as the editors scale rating the ease of use and interest/price ratio of each software package. The presentation of new, powerful tools for modeling molecular properties and the inclusion of many important neural network paradigms, coupled with extensive reference aids, makes Neural Networks in QSAR and Drug Design an essential reference source for those on the frontiers of this field. - Presents the first coverage of neural networks in QSAR and Drug Design - Allows easy understanding and reproduction of the results described within - Includes an exhaustive bibliography with more than 200 references - Provides a list of applicable software packages with availability and price

Chemometrics Applications and Research

Author : Andrew G. Mercader
Publisher : CRC Press
ISBN 13 : 1498722598
Total Pages : 446 pages
Book Rating : 4.4/5 (987 download)

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Book Synopsis Chemometrics Applications and Research by : Andrew G. Mercader

Download or read book Chemometrics Applications and Research written by Andrew G. Mercader and published by CRC Press. This book was released on 2016-03-30 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR's potential is enormous, limited only by