Chemometric Methods in Molecular Design

Chemometric Methods in Molecular Design

Author: Han van de Waterbeemd

Publisher: John Wiley & Sons

ISBN: 9783527615445

Category: Science

Page: 379

View: 568

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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

Advanced Computer-Assisted Techniques in Drug Discovery

Advanced Computer-Assisted Techniques in Drug Discovery

Author: Han van de Waterbeemd

Publisher: John Wiley & Sons

ISBN: 9783527615667

Category: Science

Page: 363

View: 615

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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.

Handbook of Molecular Descriptors

Handbook of Molecular Descriptors

Author: Roberto Todeschini

Publisher: John Wiley & Sons

ISBN: 9783527613113

Category: Science

Page: 688

View: 766

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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.

Annual Reports in Medicinal Chemistry

Annual Reports in Medicinal Chemistry

Author: David Robertson

Publisher: Academic Press

ISBN: 0080583776

Category: Science

Page: 465

View: 228

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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.

Molecular Descriptors for Chemoinformatics

Molecular Descriptors for Chemoinformatics

Author: Roberto Todeschini

Publisher: John Wiley & Sons

ISBN: 3527628770

Category: Science

Page: 1257

View: 550

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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.

Reviews in Computational Chemistry

Reviews in Computational Chemistry

Author: Kenny B. Lipkowitz

Publisher: John Wiley & Sons

ISBN: 9780470126158

Category: Science

Page: 431

View: 356

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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

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

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: 184

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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.

Frontiers in Computational Chemistry: Volume 2

Frontiers in Computational Chemistry: Volume 2

Author: Zaheer Ul-Haq

Publisher: Elsevier

ISBN: 9781608059782

Category: Science

Page: 444

View: 403

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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

Potential Therapeutic Applications of Nano-antioxidants

Potential Therapeutic Applications of Nano-antioxidants

Author: Sharda Sundaram Sanjay

Publisher: Springer Nature

ISBN: 9789811611438

Category: Science

Page: 112

View: 607

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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.

Computer Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches

Computer Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches

Author: Mithun Rudrapal

Publisher: Elsevier

ISBN: 9780323914338

Category: Science

Page: 322

View: 237

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Computer-Aided Drug Design (CADD): From Ligand-Based Methods to Structure-Based Approaches outlines the basic theoretical principles, methodologies and applications of different fundamental and advanced CADD approaches and techniques. Including information on current protocols as well as recent developments in the computational methods, tools and techniques used for rational drug design, the book explains the fundamental aspects of CADD, combining this with a practical understanding of the various in silico approaches used in modern drug discovery processes to assess the field in a comprehensive and systematic manner. Providing up-to-date, information and guidance for scientists, researchers, students and teachers, the book helps readers address specific academic and research related problems using illustrative explanations, examples and case studies, which are systematically reviewed. Highlights in silico approaches to drug design and discovery using computational tools and techniques Details ligand-based and structure-based drug design in a comprehensive and systematic approach Summarizes recent developments in computational drug design strategy as novel approaches of rational drug designing

Structure-based Ligand Design

Structure-based Ligand Design

Author: Klaus Gubernator

Publisher: John Wiley & Sons

ISBN: 9783527612161

Category: Science

Page: 167

View: 965

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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.

Fundamentals of Molecular Similarity

Fundamentals of Molecular Similarity

Author: Ramon Carbó-Dorca

Publisher: Springer Science & Business Media

ISBN: 9781475732733

Category: Science

Page: 365

View: 920

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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.