Handbook Of Molecular Descriptors
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| Author | : Roberto Todeschini |
| Publisher | : John Wiley & Sons |
| Total Pages | : 688 |
| Release | : 2008-07-11 |
| Genre | : Science |
| ISBN | : 3527613110 |
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 | : Roberto Todeschini |
| Publisher | : John Wiley & Sons |
| Total Pages | : 1257 |
| Release | : 2009-10-30 |
| Genre | : Science |
| ISBN | : 9783527628773 |
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.
| Author | : Matthias Dehmer |
| Publisher | : John Wiley & Sons |
| Total Pages | : 437 |
| Release | : 2012-09-13 |
| Genre | : Medical |
| ISBN | : 3527645012 |
This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical and biological networks to studying statistical and information-theoretic techniques for analyzing chemical structures to employing data analysis and machine learning techniques for QSAR/QSPR. The high-profile international author and editor team ensures excellent coverage of the topic, making this a must-have for everyone working in chemoinformatics and structure-oriented drug design.
| Author | : Jean-Loup Faulon |
| Publisher | : CRC Press |
| Total Pages | : 454 |
| Release | : 2010-04-21 |
| Genre | : Computers |
| ISBN | : 142008299X |
Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source.After a historical persp
| Author | : Andrew Davis |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 789 |
| Release | : 2015-07-07 |
| Genre | : Science |
| ISBN | : 1782621830 |
Drug discovery is a constantly developing and expanding area of research. Developed to provide a comprehensive guide, the Handbook of Medicinal Chemistry covers the past, present and future of the entire drug development process. Highlighting the recent successes and failures in drug discovery, the book helps readers to understand the factors governing modern drug discovery from the initial concept through to a marketed medicine. With chapters covering a wide range of topics from drug discovery processes and optimization, development of synthetic routes, pharmaceutical properties and computational biology, the handbook aims to enable medicinal chemists to apply their academic understanding to every aspect of drug discovery. Each chapter includes expert advice to not only provide a rigorous understanding of the principles being discussed, but to provide useful hints and tips gained from within the pharmaceutical industry. This expertise, combined with project case studies, highlighting and discussing all areas of successful projects, make this an essential handbook for all those involved in pharmaceutical development.
| Author | : Johann Gasteiger |
| Publisher | : |
| Total Pages | : 1870 |
| Release | : 2003 |
| Genre | : Cheminformatics |
| ISBN | : 9783527306800 |
"The new discipline of chemoinformatics covers the application of computer-assisted methods to chemical problems such as information storage and retrieval, the prediction of physical, chemical or biological properties of compounds, spectra simulation, structure elucidation, reaction modeling, synthesis planning and drug design. ... this four-volume Handbook contains in-depth contributions from top authors from around the world, with the content organized into chapters dealing with the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as applications"--Back cover.
| Author | : Sun Hongmao |
| Publisher | : Woodhead Publishing |
| Total Pages | : 293 |
| Release | : 2015-10-05 |
| Genre | : Medical |
| ISBN | : 0081001053 |
This book is not going to be an exhaustive survey covering all aspects of rational drug design. Instead, it is going to provide critical know-how through real-world examples. Relevant case studies will be presented and analyzed to illustrate the following: how to optimize a lead compound whether one has high or low levels of structural information; how to derive hits from competitors' active compounds or from natural ligands of the targets; how to springboard from competitors' SAR knowledge in lead optimization; how to design a ligand to interfere with protein-protein interactions by correctly examining the PPI interface; how to circumvent IP blockage using data mining; how to construct and fully utilize a knowledge-based molecular descriptor system; how to build a reliable QSAR model by focusing on data quality and proper selection of molecular descriptors and statistical approaches. A Practical Guide to Rational Drug Design focuses on computational drug design, with only basic coverage of biology and chemistry issues, such as assay design, target validation and synthetic routes. - Discusses various tactics applicable to daily drug design - Readers can download the materials used in the book, including structures, scripts, raw data, protocols, and codes, making this book suitable resource for short courses or workshops - Offers a unique viewpoint on drug discovery research due to the author's cross-discipline education background - Explores the author's rich experiences in both pharmaceutical and academic settings
| Author | : Mati Karelson |
| Publisher | : Wiley-Interscience |
| Total Pages | : 456 |
| Release | : 2000-02-24 |
| Genre | : Medical |
| ISBN | : |
Molecular descriptors are mathematical values that describe the structure or shape of molecules, helping predict the activity and properties of molecules in complex experiments. This book describes the equations known as QSAR (quantitative structure-activity relationships) and QSPR (quantitative structure-property relationships), showing how they can be used productively in a wide range of industries.
| Author | : Tomasz Puzyn |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 428 |
| Release | : 2010-01-19 |
| Genre | : Science |
| ISBN | : 1402097832 |
This book presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part consists of a comprehensive review of QSAR methodology. The second part highlights the interdisciplinary aspects and new areas of QSAR modelling.
| Author | : Nathan Brown |
| Publisher | : John Wiley & Sons |
| Total Pages | : 249 |
| Release | : 2012-06-18 |
| Genre | : Medical |
| ISBN | : 3527654321 |
Written with the practicing medicinal chemist in mind, this is the first modern handbook to systematically address the topic of bioisosterism. As such, it provides a ready reference on the principles and methods of bioisosteric replacement as a key tool in preclinical drug development. The first part provides an overview of bioisosterism, classical bioisosteres and typical molecular interactions that need to be considered, while the second part describes a number of molecular databases as sources of bioisosteric identification and rationalization. The third part covers the four key methodologies for bioisostere identification and replacement: physicochemical properties, topology, shape, and overlays of protein-ligand crystal structures. In the final part, several real-world examples of bioisosterism in drug discovery projects are discussed. With its detailed descriptions of databases, methods and real-life case studies, this is tailor-made for busy industrial researchers with little time for reading, while remaining easily accessible to novice drug developers due to its systematic structure and introductory section.
