Chemometric Methods In Molecular Design Volume 2

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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.

Technological Interventions in Management of Irrigated Agriculture

Author : Megh R. Goyal
Publisher : CRC Press
ISBN 13 : 1351790617
Total Pages : 240 pages
Book Rating : 4.3/5 (517 download)

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Book Synopsis Technological Interventions in Management of Irrigated Agriculture by : Megh R. Goyal

Download or read book Technological Interventions in Management of Irrigated Agriculture written by Megh R. Goyal and published by CRC Press. This book was released on 2018-01-31 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: With a roster of international contributors, this volume offers an abundance of solutions to address agricultural water management challenges in today’s water-scarce areas of the world. The authors present studies on farmer-friendly irrigation scheduling methods, model-based analysis of crop water requirements, ways to optimize surface irrigation systems, and hydraulic design and management of surface water systems. The book goes on to highlight ways to improve soil properties by taking into account spatial, temporal, and spectral variability in soil properties. The volume also covers various innovative research studies on soil and water productivity of vegetable cultivation under water-stressed areas, application of coir geotextiles, and the role of biofertilizers in controlling soil degradation and maintaining fertile topsoil. Crop management strategies to enhance the efficient use of marginal and saline lands for nonconventional crops are also discussed. The book is divided into four sections, covering: engineering interventions in irrigation management technological interventions in management of soil properties technological inventions for soil and water conservation crop management for non-conventional use This volume will serve as an invaluable resource for academicians, researchers, engineers, agronomists, extension officers, students, and farmers in the broad discipline of agricultural and biological engineering.

Handbook of Molecular Descriptors

Author : Roberto Todeschini
Publisher : John Wiley & Sons
ISBN 13 : 3527613110
Total Pages : 688 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Handbook of Molecular Descriptors by : Roberto Todeschini

Download or read book Handbook of Molecular Descriptors written by Roberto Todeschini and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Biological Activity of Natural Secondary Metabolite Products

Author : Toshio Morikawa
Publisher : MDPI
ISBN 13 : 303897174X
Total Pages : 467 pages
Book Rating : 4.0/5 (389 download)

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Book Synopsis Biological Activity of Natural Secondary Metabolite Products by : Toshio Morikawa

Download or read book Biological Activity of Natural Secondary Metabolite Products written by Toshio Morikawa and published by MDPI. This book was released on 2018-09-20 with total page 467 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a printed edition of the Special Issue "Biological Activity of Natural Secondary Metabolite Products" that was published in IJMS

Artificial Neural Network for Drug Design, Delivery and Disposition

Author : Munish Puri
Publisher : Academic Press
ISBN 13 : 0128017449
Total Pages : 442 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Artificial Neural Network for Drug Design, Delivery and Disposition by : Munish Puri

Download or read book Artificial Neural Network for Drug Design, Delivery and Disposition written by Munish Puri and published by Academic Press. This book was released on 2015-10-15 with total page 442 pages. Available in PDF, EPUB and Kindle. Book excerpt: Artificial Neural Network for Drug Design, Delivery and Disposition provides an in-depth look at the use of artificial neural networks (ANN) in pharmaceutical research. With its ability to learn and self-correct in a highly complex environment, this predictive tool has tremendous potential to help researchers more effectively design, develop, and deliver successful drugs. This book illustrates how to use ANN methodologies and models with the intent to treat diseases like breast cancer, cardiac disease, and more. It contains the latest cutting-edge research, an analysis of the benefits of ANN, and relevant industry examples. As such, this book is an essential resource for academic and industry researchers across the pharmaceutical and biomedical sciences. - Written by leading academic and industry scientists who have contributed significantly to the field and are at the forefront of artificial neural network (ANN) research - Focuses on ANN in drug design, discovery and delivery, as well as adopted methodologies and their applications to the treatment of various diseases and disorders - Chapters cover important topics across the pharmaceutical process, such as ANN in structure-based drug design and the application of ANN in modern drug discovery - Presents the future potential of ANN-based strategies in biomedical image analysis and much more

Recent Trends on QSAR in the Pharmaeutical Perceptions

Author : Mahmud Tareq Hassan Khan
Publisher : Bentham Science Publishers
ISBN 13 : 1608053792
Total Pages : 407 pages
Book Rating : 4.6/5 (8 download)

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Book Synopsis Recent Trends on QSAR in the Pharmaeutical Perceptions by : Mahmud Tareq Hassan Khan

Download or read book Recent Trends on QSAR in the Pharmaeutical Perceptions written by Mahmud Tareq Hassan Khan and published by Bentham Science Publishers. This book was released on 2012 with total page 407 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantitative Structure-Activity Relationship (QSAR) is a field where true multidisciplinary approaches are being used. This volume titled Recent Trends on QSAR in the Pharmaceutical Perceptions offers an overview on the latest advancements in the field.

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.

Russian Chemical Reviews

Author :
Publisher :
ISBN 13 :
Total Pages : 588 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Russian Chemical Reviews by :

Download or read book Russian Chemical Reviews written by and published by . This book was released on 1999 with total page 588 pages. Available in PDF, EPUB and Kindle. Book excerpt:

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

The Practice of Medicinal Chemistry

Author : Camille Georges Wermuth
Publisher : Academic Press
ISBN 13 : 0080568777
Total Pages : 982 pages
Book Rating : 4.0/5 (85 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 Academic Press. This book was released on 2011-05-02 with total page 982 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Practice of Medicinal Chemistry fills a gap in the list of available medicinal chemistry literature. It is a single-volume source on the practical aspects of medicinal chemistry. Considered ""the Bible"" by medicinal chemists, the book emphasizes the methods that chemists use to conduct their research and design new drug entities. It serves as a practical handbook about the drug discovery process, from conception of the molecules to drug production. The first part of the book covers the background of the subject matter, which includes the definition and history of medicinal chemistry, the measurement of biological activities, and the main phases of drug activity. The second part of the book presents the road to discovering a new lead compound and creating a working hypothesis. The main parts of the book discuss the optimization of the lead compound in terms of potency, selectivity, and safety. The Practice of Medicinal Chemistry can be considered a ""first-read"" or ""bedside book"" for readers who are embarking on a career in medicinal chemistry.NEW TO THIS EDITION: * Focus on chemoinformatics and drug discovery * Enhanced pedagogical features* New chapters including: - Drug absorption and transport - Multi-target drugs* Updates on hot new areas: NEW! Drug discovery and the latest techniques NEW! How potential drugs can move through the drug discovery/ development phases more quickly NEW! Chemoinformatics

Structure-based Ligand Design

Author : Klaus Gubernator
Publisher : John Wiley & Sons
ISBN 13 : 3527612165
Total Pages : 167 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Structure-based Ligand Design by : Klaus Gubernator

Download or read book Structure-based Ligand Design written by Klaus Gubernator and published by John Wiley & Sons. This book was released on 2008-11-21 with total page 167 pages. Available in PDF, EPUB and Kindle. Book excerpt: Most drugs bind to a clearly defined macromolecular target that is complementary in terms of structure and chemistry. This observation is the basic paradigm of structure-based ligand design. Although this method first emerged in the 1980s, it has already become a powerful tool for pharmaceutical research. Much has been learned, however, since the first attempts to discover drugs on the basis of available biochemical and structural data. Nowadays, structure-based ligand design is an established method for creating drugs with new structural features, for modifying binding activities and pharmacokinetic properties, and for elucidating binding modes and structure-activity relationships. This volume presents the underlying principles of the approach and highlights real-life applications such as the discovery of HIV-protease inhibitors. It shows that structure-based ligand design has many advantages over other more traditional approaches to designing new drugs, providing it is employed properly and with a thorough knowledge of the pitfalls to avoid. The straightforward presentation and extensive list of references to the original literature as well as numerous color figures illustrating structural relationships make this volume an indispensable tool for every scientist working in the area of drug discovery.

Multi- and Megavariate Data Analysis Basic Principles and Applications

Author : L. Eriksson
Publisher : Umetrics Academy
ISBN 13 : 9197373052
Total Pages : 509 pages
Book Rating : 4.1/5 (973 download)

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Book Synopsis Multi- and Megavariate Data Analysis Basic Principles and Applications by : L. Eriksson

Download or read book Multi- and Megavariate Data Analysis Basic Principles and Applications written by L. Eriksson and published by Umetrics Academy. This book was released on 2013-07-01 with total page 509 pages. Available in PDF, EPUB and Kindle. Book excerpt: To understand the world around us, as well as ourselves, we need to measure many things, many variables, many properties of the systems and processes we investigate. Hence, data collected in science, technology, and almost everywhere else are multivariate, a data table with multiple variables measured on multiple observations (cases, samples, items, process time points, experiments). This book describes a remarkably simple minimalistic and practical approach to the analysis of data tables (multivariate data). The approach is based on projection methods, which are PCA (principal components analysis), and PLS (projection to latent structures) and the book shows how this works in science and technology for a wide variety of applications. In particular, it is shown how the great information content in well collected multivariate data can be expressed in terms of simple but illuminating plots, facilitating the understanding and interpretation of the data. The projection approach applies to a variety of data-analytical objectives, i.e., (i) summarizing and visualizing a data set, (ii) multivariate classification and discriminant analysis, and (iii) finding quantitative relationships among the variables. This works with any shape of data table, with many or few variables (columns), many or few observations (rows), and complete or incomplete data tables (missing data). In particular, projections handle data matrices with more variables than observations very well, and the data can be noisy and highly collinear. Authors: The five authors are all connected to the Umetrics company (www.umetrics.com) which has developed and sold software for multivariate analysis since 1987, as well as supports customers with training and consultations. Umetrics' customers include most large and medium sized companies in the pharmaceutical, biopharm, chemical, and semiconductor sectors.

Frontiers in Computational Chemistry: Volume 2

Author : Zaheer Ul-Haq
Publisher : Elsevier
ISBN 13 : 1608059782
Total Pages : 446 pages
Book Rating : 4.6/5 (8 download)

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Book Synopsis Frontiers in Computational Chemistry: Volume 2 by : Zaheer Ul-Haq

Download or read book Frontiers in Computational Chemistry: Volume 2 written by Zaheer Ul-Haq and published by Elsevier. This book was released on 2015-12-16 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 2, the authors continue the compendium with nine additional perspectives in the application of computational methods towards drug design. This volume covers an array of subjects from modern hardware advances that accelerate new antibacterial peptide identification, electronic structure methods that explain how singlet oxygen damages DNA, to QSAR model validation, the application of DFT and DFRT methods on understanding the action of nitrogen mustards, the design of novel prodrugs using molecular mechanics and molecular orbital methods, computational simulations of lipid bilayers, high throughput screening methods, and more. - Brings together a wide range of research into a single collection to help researchers keep up with new methods - Uniquely focuses on computational chemistry approaches that can accelerate drug design - Makes a solid connection between experiment and computation, and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics

3D QSAR in Drug Design

Author : Hugo Kubinyi
Publisher : Springer Science & Business Media
ISBN 13 : 0306468581
Total Pages : 349 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis 3D QSAR in Drug Design by : Hugo Kubinyi

Download or read book 3D QSAR in Drug Design written by Hugo Kubinyi and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 349 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Chemometric Methods in Capillary Electrophoresis

Author : Grady Hanrahan
Publisher : John Wiley & Sons
ISBN 13 : 0470530189
Total Pages : 460 pages
Book Rating : 4.4/5 (75 download)

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Book Synopsis Chemometric Methods in Capillary Electrophoresis by : Grady Hanrahan

Download or read book Chemometric Methods in Capillary Electrophoresis written by Grady Hanrahan and published by John Wiley & Sons. This book was released on 2009-10-22 with total page 460 pages. Available in PDF, EPUB and Kindle. Book excerpt: Use chemometric techniques to develop optimum separation conditions for capillary electrophoreses For all its advantages, capillary electrophoresis (CE) also carries significant disadvantages for the researcher. Offering a unique blend of information from authors active in a variety of developments of chemometrics in CE, Chemometric Methods in Capillary Electrophoresis presents modern chemometric methods as an alternative to help alleviate the problems commonly encountered during routine analysis and method development. Focusing on current chemometric methods utilized in CE endeavours by research-active experts in the field, the book begins with a thorough introduction to CE and chemometric-related concepts and the need for modern chemometric methods in CE. Part 1 discusses differing types of screening designs and response surface methodology¿in an¿application based format Part 2 includes vital discussion on various exploratory data analysis, prediction, and classification techniques utilized in CE-related studies Part 3 provides practical information on modelling quantitative structure relationships Part 4 explores transformation techniques, in particular fundamental studies and applications of cross-correlation and Hadamard Transform Electrophoresis Showing how chemometric methods are applied in a wide array of applications including biological, medical, pharmaceutical, food, forensic, and environmental science, Chemometric Methods in Capillary Electrophoresis is not only highly significant to capillary electrophoresis-based endeavours, but instructive for investigators active in other areas of separation science who could benefit from its informative content.

Computational Methods for Protein Structure Prediction and Modeling

Author : Ying Xu
Publisher : Springer Science & Business Media
ISBN 13 : 0387688250
Total Pages : 335 pages
Book Rating : 4.3/5 (876 download)

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Book Synopsis Computational Methods for Protein Structure Prediction and Modeling by : Ying Xu

Download or read book Computational Methods for Protein Structure Prediction and Modeling written by Ying Xu and published by Springer Science & Business Media. This book was released on 2010-05-05 with total page 335 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume Two of this two-volume sequence presents a comprehensive overview of protein structure prediction methods and includes protein threading, De novo methods, applications to membrane proteins and protein complexes, structure-based drug design, as well as structure prediction as a systems problem. A series of appendices review the biological and chemical basics related to protein structure, computer science for structural informatics, and prerequisite mathematics and statistics.