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
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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: 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: Mati Karelson
Publisher: Wiley-Interscience
ISBN:
Category : Medical
Languages : en
Pages : 456
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Book Description
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: 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: 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: 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: 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: Thomas Engel
Publisher: John Wiley & Sons
ISBN: 352734201X
Category : Science
Languages : en
Pages : 660
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Book Description
Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.
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: Sandeep Kumar
Publisher: CRC Press
ISBN: 1000726797
Category : Medical
Languages : en
Pages : 169
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Book Description
Healthcare sector is characterized by difficulty, dynamism and variety. In 21st century, healthcare domain is surrounded by tons of challenges in terms of Disease detection, prevention, high costs, skilled technicians and better infrastructure. In order to handle these challenges, Intelligent Healthcare management technologies are required to play an effective role in improvising patient’s life. Healthcare organizations also need to continuously discover useful and actionable knowledge to gain insight from tons of data for various purposes for saving lives, reducing medical operations errors, enhancing efficiency, reducing costs and making the whole world a healthy world. Applying Swarm Intelligence and Evolutionary Algorithms in Healthcare and Drug Development is essential nowadays. The objective of this book is to highlight various Swarm Intelligence and Evolutionary Algorithms techniques for various medical issues in terms of Cancer Diagnosis, Brain Tumor, Diabetic Retinopathy, Heart disease as well as drug design and development. The book will act as one-stop reference for readers to think and explore Swarm Intelligence and Evolutionary Algorithms seriously for real-time patient diagnosis, as the book provides solutions to various complex diseases found critical for medical practitioners to diagnose in real-world. Key Features: Highlights the importance and applications of Swarm Intelligence and Evolutionary Algorithms in Healthcare industry. Elaborates Swarm Intelligence and Evolutionary Algorithms for Cancer Detection. In-depth coverage of computational methodologies, approaches and techniques based on Swarm Intelligence and Evolutionary Algorithms for detecting Brain Tumour including deep learning to optimize brain tumor diagnosis. Provides a strong foundation for Diabetic Retinopathy detection using Swarm and Evolutionary algorithms. Focuses on applying Swarm Intelligence and Evolutionary Algorithms for Heart Disease detection and diagnosis. Comprehensively covers the role of Swarm Intelligence and Evolutionary Algorithms for Drug Design and Discovery. The book will play a significant role for Researchers, Medical Practitioners, Healthcare Professionals and Industrial Healthcare Research and Development wings to conduct advanced research in Healthcare using Swarm Intelligence and Evolutionary Algorithms techniques.
