Molecular Descriptors for Chemoinformatics

2009-10-30
 |  Science
Molecular Descriptors for Chemoinformatics

Author: Roberto Todeschini

Publisher: John Wiley & Sons

ISBN: 3527628770

Category: Science

Page: 1257

View: 252

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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.

Molecular Descriptors for Chemoinformatics, 2 Volume Set

2009-08-17
 |  Science
Molecular Descriptors for Chemoinformatics, 2 Volume Set

Author: Roberto Todeschini

Publisher: Wiley-VCH

ISBN: 3527318526

Category: Science

Page: 304

View: 421

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Molecular Descriptors for Chemoinformatics As every chemist knows, there is a direct (if complex) relationship between the molecular structure of a compound and its chemical behavior. Predicting such behavior is possible by an abstract representation of its structure in terms of chemical similarity parameters, socalled ‘descriptors’. These are most useful in predicting the pharmacological properties of drug candidates, but are also used in predicting reactivity, toxicity and other important chemical characteristics. The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past eight years has been pain-stakingly 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 around 3300 terms for the chemoinformatic analysis of chemical compound properties, while the second volume contains 6343 references selected from 450 journals with about 7000 authors quoted covering the period from the beginning of molecular descriptor research until the year 2008. In this second edition, several sections have been completely rewritten and organized in a more effective way. The greatly expanded introductory section now contains several “walk-through” reading lists of selected keywords to make the data even more accessible for novice users.

An Introduction to Chemoinformatics

2007-09-04
 |  Science
An Introduction to Chemoinformatics

Author: Andrew R. Leach

Publisher: Springer

ISBN: 9781402062919

Category: Science

Page: 255

View: 708

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This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.

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: 294

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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.

Chemoinformatics

2018-12-10
 |  Science
Chemoinformatics

Author: Thomas Engel

Publisher: John Wiley & Sons

ISBN: 9783527331093

Category: Science

Page: 604

View: 397

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This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics. The textbook offers a very clear and didactical structure, starting from the basics and the theory, before going on to provide an overview of the methods. Learning is now even easier thanks to exercises at the end of each section or chapter. Software tools are explained in detail, so that the students not only learn the necessary theoretical background, but also how to use the different software packages available. The wide range of applications is presented in the corresponding book Applied Chemoinformatics - Achievements and Future Opportunities (ISBN 9783527342013). For Master and PhD students in chemistry, biochemistry and computer science, as well as providing an excellent introduction for other newcomers to the field.

Statistical Modelling of Molecular Descriptors in QSAR/QSPR

2012-09-13
 |  Medical
Statistical Modelling of Molecular Descriptors in QSAR/QSPR

Author: Matthias Dehmer

Publisher: John Wiley & Sons

ISBN: 9783527645015

Category: Medical

Page: 456

View: 984

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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.

Chemoinformatics

2008-02-04
 |  Medical
Chemoinformatics

Author: Jürgen Bajorath

Publisher: Springer Science & Business Media

ISBN: 9781592598021

Category: Medical

Page: 530

View: 529

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In the literature, several terms are used synonymously to name the topic of this book: chem-, chemi-, or chemo-informatics. A widely recognized de- nition of this discipline is the one by Frank Brown from 1998 (1) who defined chemoinformatics as the combination of “all the information resources that a scientist needs to optimize the properties of a ligand to become a drug. ” In Brown’s definition, two aspects play a fundamentally important role: de- sion support by computational means and drug discovery, which distinguishes it from the term “chemical informatics” that was introduced at least ten years earlier and described as the application of information technology to ch- istry (not with a specific focus on drug discovery). In addition, there is of course “chemometrics,” which is generally understood as the application of statistical methods to chemical data and the derivation of relevant statistical models and descriptors (2). The pharmaceutical focus of many developments and efforts in this area—and the current popularity of gene-to-drug or si- lar paradigms—is further reflected by the recent introduction of such terms as “discovery informatics” (3), which takes into account that gaining kno- edge from chemical data alone is not sufficient to be ultimately successful in drug discovery. Such insights are well in accord with other views that the boundaries between bio- and chemoinformatics are fluid and that these d- ciplines should be closely combined or merged to significantly impact b- technology or pharmaceutical research (4).

Tutorials in Chemoinformatics

2017-08-14
 |  Science
Tutorials in Chemoinformatics

Author: Alexandre Varnek

Publisher: John Wiley & Sons

ISBN: 9781119137962

Category: Science

Page: 56

View: 727

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30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website. Key topics and methods covered in Tutorials in Chemoinformatics include: Data curation and standardization Development and use of chemical databases Structure encoding by molecular descriptors, text strings and binary fingerprints The design of diverse and focused libraries Chemical data analysis and visualization Structure-property/activity modeling (QSAR/QSPR) Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces 3D pharmacophores modeling and pharmacological profiling using shape analysis Protein-ligand docking Implementation of algorithms in a high-level programming language Tutorials in Chemoinformatics is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences

2021-05-21
 |  Business & Economics
Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences

Author: Navneet Sharma

Publisher: Academic Press

ISBN: 9780128217474

Category: Business & Economics

Page: 510

View: 680

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Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences brings together two very important fields in pharmaceutical sciences that have been mostly seen as diverging from each other: chemoinformatics and bioinformatics. As developing drugs is an expensive and lengthy process, technology can improve the cost, efficiency and speed at which new drugs can be discovered and tested. This book presents some of the growing advancements of technology in the field of drug development and how the computational approaches explained here can reduce the financial and experimental burden of the drug discovery process. This book will be useful to pharmaceutical science researchers and students who need basic knowledge of computational techniques relevant to their projects. Bioscientists, bioinformaticians, computational scientists, and other stakeholders from industry and academia will also find this book helpful. Provides practical information on how to choose and use appropriate computational tools Presents the wide, intersecting fields of chemo-bio-informatics in an easily-accessible format Explores the fundamentals of the emerging field of chemoinformatics and bioinformatics

Encyclopedia of Physical Organic Chemistry, 6 Volume Set

2017-04-17
 |  Science
Encyclopedia of Physical Organic Chemistry, 6 Volume Set

Author: Zerong Wang

Publisher: John Wiley & Sons

ISBN: 9781118470459

Category: Science

Page: 4542

View: 722

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Winner of 2018 PROSE Award for MULTIVOLUME REFERENCE/SCIENCE This encyclopedia offers a comprehensive and easy reference to physical organic chemistry (POC) methodology and techniques. It puts POC, a classical and fundamental discipline of chemistry, into the context of modern and dynamic fields like biochemical processes, materials science, and molecular electronics. Covers basic terms and theories into organic reactions and mechanisms, molecular designs and syntheses, tools and experimental techniques, and applications and future directions Includes coverage of green chemistry and polymerization reactions Reviews different strategies for molecular design and synthesis of functional molecules Discusses computational methods, software packages, and more than 34 kinds of spectroscopies and techniques for studying structures and mechanisms Explores applications in areas from biology to materials science The Encyclopedia of Physical Organic Chemistry has won the 2018 PROSE Award for MULTIVOLUME REFERENCE/SCIENCE. The PROSE Awards recognize the best books, journals and digital content produced by professional and scholarly publishers. Submissions are reviewed by a panel of 18 judges that includes editors, academics, publishers and research librarians who evaluate each work for its contribution to professional and scholarly publishing. You can find out more at: proseawards.com Also available as an online edition for your library, for more details visit Wiley Online Library