Chemometric Methods in Molecular Design

2008-07-11
 |  Science
Chemometric Methods in Molecular Design

Author: Han van de Waterbeemd

Publisher: John Wiley & Sons

ISBN: 9783527615445

Category: Science

Page: 379

View: 754

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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

Evolutionary Algorithms in Molecular Design

2008-11-21
 |  Science
Evolutionary Algorithms in Molecular Design

Author: David E. Clark

Publisher: John Wiley & Sons

ISBN: 9783527613175

Category: Science

Page: 288

View: 531

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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.

Advanced Computer-Assisted Techniques in Drug Discovery

2008-09-26
 |  Science
Advanced Computer-Assisted Techniques in Drug Discovery

Author: Han van de Waterbeemd

Publisher: John Wiley & Sons

ISBN: 9783527615667

Category: Science

Page: 363

View: 455

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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.

3D QSAR in Drug Design

2006-04-11
 |  Science
3D QSAR in Drug Design

Author: Hugo Kubinyi

Publisher: Springer Science & Business Media

ISBN: 9780306468582

Category: Science

Page: 353

View: 988

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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.

Molecular Diversity in Drug Design

2007-05-08
 |  Science
Molecular Diversity in Drug Design

Author: P.M. Dean

Publisher: Springer Science & Business Media

ISBN: 9780306468735

Category: Science

Page: 261

View: 356

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High-throughput screening and combinatorial chemistry are two of the most potent weapons ever to have been used in the discovery of new drugs. At a stroke, it seems to be possible to synthesise more molecules in a month than have previously been made in the whole of the distinguished history of organic chemistry, Furthermore, all the molecules can be screened in the same short period. However, like any weapons of immense power, these techniques must be used with care, to achieve maximum impact. The costs of implementing and running high-throughput screening and combinatorial chemistry are high, as large dedicated facilities must be built and staffed. In addition, the sheer number of chemical leads generated may overwhelm the lead optimisation teams in a hail of friendly fire. Mother nature has not entirely surrendered, as the number of building blocks that could be used to build libraries would require more atoms than there are in the universe. In addition, the progress made by the Human Genome Project has uncovered many proteins with different functions but related binding sites, creating issues of selectivity. Advances in the new field of pharmacogenomics will produce more of these challenges. There is a real need to make hi- throughput screening and combinatorial chemistry into 'smart' weapons, so that their power is not dissipated. That is the challenge for modellers, computational chemists, cheminformaticians and IT experts. In this book, we have broken down this grand challenge into key tasks.

Molecular Similarity in Drug Design

2012-12-06
 |  Science
Molecular Similarity in Drug Design

Author: P.M. Dean

Publisher: Springer Science & Business Media

ISBN: 9789401113502

Category: Science

Page: 342

View: 702

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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.

Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment

2015-02-28
 |  Technology & Engineering
Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment

Author: Roy, Kunal

Publisher: IGI Global

ISBN: 9781466681378

Category: Technology & Engineering

Page: 727

View: 809

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Quantitative structure-activity relationships (QSARs) represent predictive models derived from the application of statistical tools correlating biological activity or other properties of chemicals with descriptors representative of molecular structure and/or property. Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment discusses recent advancements in the field of QSARs with special reference to their application in drug development, predictive toxicology, and chemical risk analysis. Focusing on emerging research in the field, this book is an ideal reference source for industry professionals, students, and academicians in the fields of medicinal chemistry and toxicology.

Handbook of Molecular Descriptors

2008-07-11
 |  Science
Handbook of Molecular Descriptors

Author: Roberto Todeschini

Publisher: John Wiley & Sons

ISBN: 9783527613113

Category: Science

Page: 688

View: 876

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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.

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

2003-02-26
 |  Medical
Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens

Author: Romualdo Benigni

Publisher: CRC Press

ISBN: 9780203010822

Category: Medical

Page: 302

View: 283

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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

Annual Reports in Medicinal Chemistry

1998-10-21
 |  Science
Annual Reports in Medicinal Chemistry

Author: David Robertson

Publisher: Academic Press

ISBN: 0080583776

Category: Science

Page: 465

View: 323

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Annual Reports in Medicinal Chemistry provides timely and critical reviews of important topics in medicinal chemistry together with an emphasis on emerging topics in the biological sciences, which are expectedto provide the basis for entirely new future therapies.

Reviews in Computational Chemistry

2009-09-22
 |  Science
Reviews in Computational Chemistry

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

ISBN: 9780470126158

Category: Science

Page: 431

View: 762

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Volume 11 Reviews in Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd The Theme of this Eleventh Volume is Computer-Aided Ligand Design and Modeling of Biomolecules. A Stellar Group of Scientists from Around the World Join in this Volume to Provide Tutorials for Beginners and Experts. Chapters 1 and 2 Take A Detailed Look at De Novo Design Methodologies for Discovering New Ligands which May Become Pharmaceuticals. Chapters 3 and 4 Cover the Methods and Applications of Three-Dimensional Quantitative Structure-Activity Relationships (3D-QSAR) Currently Used in Drug Discovery. Ways to Compute the Correct Lipophilic/Hydrophilic Behavior of Molecules are Taught in Chapter 5. Chapter 6 is an Exposition of Realistically Simulating DNA in the Complex Milieu of Ions that Surround it. An Appendix to this Volume Gives A Compendium of Software and Internet Tools for Computational Chemistry. -From Reviews of the Series . This Well-Respected Series Continues the Fine Selection of Topics and Presentation Qualities Set Forth by the Previous Members. For Example, Each Chapter Contains Thorough Treatment of the Theory Behind the Topic Being Covered. Moreover, the Background Material is Followed by Ample Timely Examples Culled From Recent Literature. Journal of Medicinal Chemistry

Potential Therapeutic Applications of Nano-antioxidants

2021-08-27
 |  Science
Potential Therapeutic Applications of Nano-antioxidants

Author: Sharda Sundaram Sanjay

Publisher: Springer Nature

ISBN: 9789811611438

Category: Science

Page: 112

View: 581

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This book highlights the nano-antioxidants and their potential therapeutic applications. The chapters start with basic information on free radicals and antioxidants, through natural antioxidants, mechanisms of their action, ending with the use of nano-antioxidants particularly its potential therapeutic applications. Nano-antioxidant therapy has a promising future that has to be explored. It is a bridge topic to connect the already existing literature with potential therapeutic highlights. This book is designated for students and researchers interested in Biochemistry, Chemistry, Physics, Food Science and nutrition, Pharmaceutical Science and Medicine. It would also be interesting to global audiences from human and animal nutrition to food preservation and packaging.