Statistical Modelling of Molecular Descriptors in QSAR/QSPR PDF Download
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Author: Matthias Dehmer
Publisher: John Wiley & Sons
ISBN: 3527645012
Category : Medical
Languages : en
Pages : 437
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Book Description
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: Matthias Dehmer
Publisher: John Wiley & Sons
ISBN: 3527645012
Category : Medical
Languages : en
Pages : 437
Get Book Here
Book Description
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: Kunal Roy
Publisher: Springer
ISBN: 3319172816
Category : Science
Languages : en
Pages : 129
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Book Description
This brief goes back to basics and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that represent predictive models derived from the application of statistical tools correlating biological activity (including therapeutic and toxic) and properties of chemicals (drugs/toxicants/environmental pollutants) with descriptors representative of molecular structure and/or properties. It explains how the sub-discipline of Cheminformatics is used for many applications such as risk assessment, toxicity prediction, property prediction and regulatory decisions apart from drug discovery and lead optimization. The authors also present, in basic terms, how QSARs and related chemometric tools are extensively involved in medicinal chemistry, environmental chemistry and agricultural chemistry for ranking of potential compounds and prioritizing experiments. At present, there is no standard or introductory publication available that introduces this important topic to students of chemistry and pharmacy. With this in mind, the authors have carefully compiled this brief in order to provide a thorough and painless introduction to the fundamental concepts of QSAR/QSPR modelling. The brief is aimed at novice readers.
Author: Kunal Roy
Publisher: Academic Press
ISBN: 0128016337
Category : Medical
Languages : en
Pages : 494
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Book Description
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. - Includes numerous practical examples related to QSAR methods and applications - Follows the Organization for Economic Co-operation and Development principles for QSAR model development - Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools
Author: Kunal Roy
Publisher: Elsevier
ISBN: 0443186391
Category : Medical
Languages : en
Pages : 768
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Book Description
Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development aims at showcasing different structure-based, ligand-based, and machine learning tools currently used in drug design. It also highlights special topics of computational drug design together with the available tools and databases. The integrated presentation of chemometrics, cheminformatics, and machine learning methods under is one of the strengths of the book.The first part of the content is devoted to establishing the foundations of the area. Here recent trends in computational modeling of drugs are presented. Other topics present in this part include QSAR in medicinal chemistry, structure-based methods, chemoinformatics and chemometric approaches, and machine learning methods in drug design. The second part focuses on methods and case studies including molecular descriptors, molecular similarity, structure-based based screening, homology modeling in protein structure predictions, molecular docking, stability of drug receptor interactions, deep learning and support vector machine in drug design. The third part of the book is dedicated to special topics, including dedicated chapters on topics ranging from de design of green pharmaceuticals to computational toxicology. The final part is dedicated to present the available tools and databases, including QSAR databases, free tools and databases in ligand and structure-based drug design, and machine learning resources for drug design. The final chapters discuss different web servers used for identification of various drug candidates. - Presents chemometrics, cheminformatics and machine learning methods under a single reference - Showcases the different structure-based, ligand-based and machine learning tools currently used in drug design - Highlights special topics of computational drug design and available tools and databases
Author: Andrew G. Mercader
Publisher: CRC Press
ISBN: 1498722598
Category : Science
Languages : en
Pages : 446
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Book Description
This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR's potential is enormous, limited only by
Author: Roberto Todeschini
Publisher: John Wiley & Sons
ISBN: 9783527628773
Category : Science
Languages : en
Pages : 1257
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Book Description
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: Dusanka Janezic
Publisher: CRC Press
ISBN: 1498701221
Category : Mathematics
Languages : en
Pages : 174
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Book Description
Graph-Theoretical Matrices in Chemistry presents a systematic survey of graph-theoretical matrices and highlights their potential uses. This comprehensive volume is an updated, extended version of a former bestseller featuring a series of mathematical chemistry monographs. In this edition, nearly 200 graph-theoretical matrices are included.This sec
Author: Tarek Gaber
Publisher: Springer
ISBN: 331926690X
Category : Computers
Languages : en
Pages : 517
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Book Description
The conference topics address different theoretical and practical aspects, and implementing solutions for intelligent systems and informatics disciplines including bioinformatics, computer science, medical informatics, biology, social studies, as well as robotics research. The conference also discuss and present solutions to the cloud computing and big data mining which are considered hot research topics. The conference papers discussed different topics – techniques, models, methods, architectures, as well as multi aspect, domain-specific, and new solutions for the above disciplines. The accepted papers have been grouped into five parts: Part I—Intelligent Systems and Informatics, addressing topics including, but not limited to, medical application, predicting student performance, action classification, and detection of dead stained microscopic cells, optical character recognition, plant identification, rehabilitation of disabled people. Part II—Hybrid Intelligent Systems, addressing topics including, but not limited to, EMG signals, text classification, geomagnetic inverse problem, email filtering. Part III—Multimedia Computing and Social Networks, addressing topics including, but not limited to, augmented reality, telepresence robot, video flash matting, community detection, quality images, face thermal image extraction, MRI tumor segmentation. Part V—Cloud Computing and Big Data Mining, discussing topics including, but not limited to, mining on microblogs, query optimization, big data classification, access control, friendsourcing, and assistive technology. Part VI—Swarm Optimization and Its Applications, addressing topics including, but not limited to, solving set covering problem, adaptive PSO for CT liver segmentation, water quality assessment, attribute reduction, fish detection, solving manufacturing cell design problem.
Author: Med Salim Bouhlel
Publisher: Springer
ISBN: 3030210057
Category : Technology & Engineering
Languages : en
Pages : 513
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Book Description
This two-volume book presents an unusually diverse selection of research papers, covering all major topics in the fields of information and communication technologies and related sciences. It provides a wide-angle snapshot of current themes in information and power engineering, pursuing a cross-disciplinary approach to do so. The book gathers revised contributions that were presented at the 2018 International Conference: Sciences of Electronics, Technologies of Information and Telecommunication (SETIT'18), held on 20–22 December 2018 in Hammamet, Tunisia. This eighth installment of the event attracted a wealth of submissions, and the papers presented here were selected by a committee of experts and underwent additional, painstaking revision. Topics covered include: · Information Processing · Human-Machine Interaction · Computer Science · Telecommunications and Networks · Signal Processing · Electronics · Image and Video This broad-scoped approach is becoming increasingly popular in scientific publishing. Its aim is to encourage scholars and professionals to overcome disciplinary barriers, as demanded by current trends in the industry and in the consumer market, which are rapidly leading toward a convergence of data-driven applications, computation, telecommunication, and energy awareness. Given its coverage, the book will benefit graduate students, researchers and practitioners who need to keep up with the latest technological advances.
Author: Roberto Todeschini
Publisher: John Wiley & Sons
ISBN: 3527613110
Category : Science
Languages : en
Pages : 688
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Book Description
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.
