Qsar

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Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment

Kunal Roy,Supratik Kar,Rudra Narayan Das
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment Book PDF

Author : Kunal Roy,Supratik Kar,Rudra Narayan Das
Publisher : Academic Press
Page : 484 pages
File Size : 40,6 Mb
Release : 2015-03-03
Category : Medical
ISBN : 9780128016336

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Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment by Kunal Roy,Supratik Kar,Rudra Narayan Das Pdf

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

A Primer on QSAR/QSPR Modeling

Kunal Roy,Supratik Kar,Rudra Narayan Das
A Primer on QSAR QSPR Modeling Book PDF

Author : Kunal Roy,Supratik Kar,Rudra Narayan Das
Publisher : Springer
Page : 129 pages
File Size : 40,8 Mb
Release : 2015-04-11
Category : Science
ISBN : 9783319172811

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A Primer on QSAR/QSPR Modeling by Kunal Roy,Supratik Kar,Rudra Narayan Das Pdf

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.

QSAR

Hugo Kubinyi
QSAR Book PDF

Author : Hugo Kubinyi
Publisher : John Wiley & Sons
Page : 252 pages
File Size : 43,8 Mb
Release : 2008-07-11
Category : Science
ISBN : 9783527616831

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QSAR by Hugo Kubinyi Pdf

Finding the new remedy for a certain disease: an inspired goal. QSAR, an invaluable tool in drug design, aids scientists to attain this aim. This book is a long-awaited comprehensive text to QSAR and related approaches. It provides a practice-oriented introduction to the theory, methods and analyses for QSAR relationships, including modelling-based and 3D approaches. Hugo Kubinyi is a leading expert in QSAR. Readers will benefit from the author's 20 years of practical experience, from his careful calculations and recalculations of thousands of QSAR equations. Among the topics covered are: - physiocochemical parameters - quantitative models - statistical methods - Hansch analysis - Free Wilson analysis - 3D-QSAR approaches The book can readily be used as a textbook due to its high didactic value and numerous examples (over 200 equations and 1100 references).

Statistical Modelling of Molecular Descriptors in QSAR/QSPR

Matthias Dehmer,Kurt Varmuza,Danail Bonchev
Statistical Modelling of Molecular Descriptors in QSAR QSPR Book PDF

Author : Matthias Dehmer,Kurt Varmuza,Danail Bonchev
Publisher : John Wiley & Sons
Page : 437 pages
File Size : 48,7 Mb
Release : 2012-09-13
Category : Medical
ISBN : 9783527645015

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Statistical Modelling of Molecular Descriptors in QSAR/QSPR by Matthias Dehmer,Kurt Varmuza,Danail Bonchev Pdf

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.

Recent Advances in QSAR Studies

Tomasz Puzyn,Jerzy Leszczynski,Mark T. Cronin
Recent Advances in QSAR Studies Book PDF

Author : Tomasz Puzyn,Jerzy Leszczynski,Mark T. Cronin
Publisher : Springer Science & Business Media
Page : 428 pages
File Size : 54,6 Mb
Release : 2010-01-19
Category : Science
ISBN : 9781402097836

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Recent Advances in QSAR Studies by Tomasz Puzyn,Jerzy Leszczynski,Mark T. Cronin Pdf

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.

Quantitative Structure-Activity Relationships (QSAR) for Pesticide Regulatory Purposes

Anonim
Quantitative Structure Activity Relationships QSAR for Pesticide Regulatory Purposes Book PDF

Author : Anonim
Publisher : Elsevier
Page : 533 pages
File Size : 48,8 Mb
Release : 2011-10-13
Category : Science
ISBN : 9780080475325

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Quantitative Structure-Activity Relationships (QSAR) for Pesticide Regulatory Purposes by Anonim Pdf

Quantitative Structure-Activity Relationship (QSAR) for Pesticide Regulatory Purposes stems from the experience of the EC funded project DEMETRA. This project combined institutes involved in the regulatory process of pesticides, industries of the sector and scientists to develop and offer original software for the prediction of ecotoxicity of pesticides. Then to be used within the dossier preparation for pesticide registration. The basis of this book is more than three-years of research activities, discussions, studies and successful models. This experience represents a useful example not only for the case of pesticides, but also for the prediction of ecotoxicity and toxicity in general. QSAR is used to link a given property of a chemical compound with some features related to its structure. The theoretical toxicological, chemical and information technology aspects will be treated considering the regulatory issues. Innovative hybrid systems will be described, for the toxicity prediction of pesticides and related compounds, directly useful for pesticide evaluation within the Dossier preparation for pesticide registration. Five endpoints will also be discussed, addressing issues as standardisation, verification, validation, accessibility, reproducibility. The driving force for Quantitative Structure-Activity Relationship (QSAR) for Pesticide Regulatory Purposes is that all the issues of concern for end-users are analysed, discussed and solutions proposed further. An innovative feature is that, in order to offer powerful QSAR models, the book discusses and reports on integrated QSAR models, combined into a unique hybrid system. * Assesses the needs of regulators for pesticide approval and how these needs affect QSAR models * Combines theoretical discussion with practical examples, including five worked examples of hybrid systems * Refers to original software available through the internet

3D QSAR in Drug Design

Hugo Kubinyi
3D QSAR in Drug Design Book PDF

Author : Hugo Kubinyi
Publisher : Springer Science & Business Media
Page : 796 pages
File Size : 51,9 Mb
Release : 1993-12-31
Category : Medical
ISBN : 9072199146

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3D QSAR in Drug Design by Hugo Kubinyi Pdf

Progress in medicinal chemistry and in drug design depends on our ability to understand the interactions of drugs with their biological targets. Classical QSAR studies describe biological activity in terms of physicochemical properties of substituents in certain positions of the drug molecules. The purpose of this book is twofold: On the one hand, both the novice and the experienced user will be introduced to the theory and application of 3D QSAR analyses, and on the other, a comprehensive overview of the scope and limitations of these methods is given. The detailed discussion of the present state of the art should enable scientists to further develop and improve these powerful new tools. The greater part of the book is dedicated to the theoretical background of 3D QSAR and to a discussion of CoMFA applications. In addition, various other 3D QSAR approaches and some CoMFA-related methods are described in detail. Thus, the book should be valuable for medicinal, agricultural and theoretical chemists, biochemists and biologists, as well as for other scientists interested in drug design. Its content, starting at a very elementary level and proceeding to the latest methodological results, the strengths and limitations of 3D QSAR approaches, makes the book also appropriate as a text for teaching and for graduate student courses.

3D QSAR in Drug Design

Hugo Kubinyi,Gerd Folkers,Yvonne C. Martin
3D QSAR in Drug Design Book PDF

Author : Hugo Kubinyi,Gerd Folkers,Yvonne C. Martin
Publisher : Springer Science & Business Media
Page : 413 pages
File Size : 41,7 Mb
Release : 2006-04-11
Category : Science
ISBN : 9780306468575

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3D QSAR in Drug Design by Hugo Kubinyi,Gerd Folkers,Yvonne C. Martin Pdf

Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series. 3D QSAR in Drug Design. Theory, Methods and Applications, published in 1993. The aim of that early book was to contribute to the understanding and the further application of CoMFA and related approaches and to facilitate the appropriate use of these methods. Since then, hundreds of papers have appeared using the quickly developing techniques of both 3D QSAR and computational sciences to study a broad variety of biological problems. Again the editor(s) felt that the time had come to solicit reviews on published and new viewpoints to document the state of the art of 3D QSAR in its broadest definition and to provide visions of where new techniques will emerge or new appli- tions may be found. The intention is not only to highlight new ideas but also to show the shortcomings, inaccuracies, and abuses of the methods. We hope this book will enable others to separate trivial from visionary approaches and me-too methodology from in- vative techniques. These concerns guided our choice of contributors. To our delight, our call for papers elicited a great many manuscripts.

Comparative Qsar

James Devillers
Comparative Qsar Book PDF

Author : James Devillers
Publisher : CRC Press
Page : 386 pages
File Size : 49,5 Mb
Release : 1998-03-03
Category : Science
ISBN : 1560327162

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Comparative Qsar by James Devillers Pdf

As the 21st century approaches, there is little doubt that the tools and resources are available to unlock all the secrets of Quantitative Structure-Activity Relationships (QSAR) in order to design more efficient drugs and safer chemicals. The comparison QSAR models provide are a key to reach a deep understanding of the foundation and a better optimisation of the use of these statistical tools. Seeking out the similarities and differences among QSAR Models allows the user to estimate their simulation performances, find chemo-taxonomical links, and uncover In vivo/In Vitro relationships. The purpose of this book is to highlight the multifaceted aspect of the term "comparative QSAR" by bringing together QSAR experts of various origins and allowing them to offer their views on this diverse subject.

QSAR in Safety Evaluation and Risk Assessment

Huixiao Hong
QSAR in Safety Evaluation and Risk Assessment Book PDF

Author : Huixiao Hong
Publisher : Elsevier
Page : 566 pages
File Size : 45,5 Mb
Release : 2023-08-12
Category : Science
ISBN : 9780443153402

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QSAR in Safety Evaluation and Risk Assessment by Huixiao Hong Pdf

QSAR in Safety Evaluation and Risk Assessment provides comprehensive coverage on QSAR methods, tools, data sources, and models focusing on applications in products safety evaluation and chemicals risk assessment. Organized into five parts, the book covers almost all aspects of QSAR modeling and application. Topics in the book include methods of QSAR, from both scientific and regulatory viewpoints; data sources available for facilitating QSAR models development; software tools for QSAR development; and QSAR models developed for assisting safety evaluation and risk assessment. Chapter contributors are authored by a lineup of active scientists in this field. The chapters not only provide professional level technical summarizations but also cover introductory descriptions for all aspects of QSAR for safety evaluation and risk assessment. Provides comprehensive content about the QSAR techniques and models in facilitating the safety evaluation of drugs and consumer products and risk assesment of environmental chemicals Includes some of the most cutting-edge methodologies such as deep learning and machine learning for QSAR Offers detailed procedures of modeling and provides examples of each model's application in real practice

Advances in QSAR Modeling

Kunal Roy
Advances in QSAR Modeling Book PDF

Author : Kunal Roy
Publisher : Springer
Page : 555 pages
File Size : 44,5 Mb
Release : 2017-05-22
Category : Science
ISBN : 9783319568508

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Advances in QSAR Modeling by Kunal Roy Pdf

The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included – two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.

Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens

Romualdo Benigni
Quantitative Structure Activity Relationship QSAR Models of Mutagens and Carcinogens Book PDF

Author : Romualdo Benigni
Publisher : CRC Press
Page : 302 pages
File Size : 40,6 Mb
Release : 2003-02-26
Category : Medical
ISBN : 9780203010822

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Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens by Romualdo Benigni Pdf

Applied with success in a number of areas, QSAR studies have become particularly popular in the rational design of drugs and pesticides. Much has been published on the principles of QSAR in this area, but not on their application s to toxic chemicals. This book provides the first comprehensive, interdisciplinary presentation of QSAR studies on

QSAR and SPECTRAL-SAR in Computational Ecotoxicology

Mihai V. Putz
QSAR and SPECTRAL SAR in Computational Ecotoxicology Book PDF

Author : Mihai V. Putz
Publisher : CRC Press
Page : 244 pages
File Size : 43,5 Mb
Release : 2012-07-19
Category : Science
ISBN : 9781926895130

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QSAR and SPECTRAL-SAR in Computational Ecotoxicology by Mihai V. Putz Pdf

QSAR and SPECTRAL-SAR in Computational Ecotoxicology presents a collection of studies based on the epistemological bulk data-information-knowledge of the chemicals used in green chemistry. It assesses a specific model of pattern characterization of concerned active substances at the bio-, eco-, and pharmacologic levels through unitary formulation of the effector-receptor binding degree potential, including the logistic type by employing a computational algebraic quantitative structure-activity relationship (QSAR) model called SPECTRAL-SAR. It aims to minimize the residual recorded activities in the experiments that study the enzymic, ionic liquid, antagonists, and allosteric inhibition interactions. The book covers: The classic QSAR approach The new SPECTRAL-SAR approach How to draw SPECTRAL-SAR maps for predicting ecotoxicological mechanisms for a given series of toxicants and single or multi-species in an open system Biological activity as related to chemical reactivity through associate descriptors This book will be very useful in advanced courses on computational ecotoxicology, drug design and interaction, methods in quantum and computational chemistry, chemical molding, chemical bonding, and others.

Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development

Kunal Roy
Cheminformatics QSAR and Machine Learning Applications for Novel Drug Development Book PDF

Author : Kunal Roy
Publisher : Elsevier
Page : 768 pages
File Size : 40,6 Mb
Release : 2023-05-23
Category : Medical
ISBN : 9780443186394

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Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development by Kunal Roy Pdf

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

Ecotoxicological QSARs

Kunal Roy
Ecotoxicological QSARs Book PDF

Author : Kunal Roy
Publisher : Humana
Page : 830 pages
File Size : 41,8 Mb
Release : 2021-01-31
Category : Medical
ISBN : 1071601520

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Ecotoxicological QSARs by Kunal Roy Pdf

This volume focuses on computational modeling of the ecotoxicity of chemicals and presents applications of quantitative structure–activity relationship models (QSARs) in the predictive toxicology field in a regulatory context. The extensive book covers a variety of protocols for descriptor computation, data curation, feature selection, learning algorithms, validation of models, applicability domain assessment, confidence estimation for predictions, and much more, as well as case studies and literature reviews on a number of hot topics. Written for the Methods in Pharmacology and Toxicology series, chapters include the kind of practical advice that is essential for researchers everywhere. Authoritative and comprehensive, Ecotoxicological QSARs is an ideal source to update readers in the field with current practices and introduce to them new developments and should therefore be very useful for researchers in academia, industries, and regulatory bodies.