Statistical Modelling Of Molecular Descriptors In Qsar Qspr PDF Download
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Author | : Matthias Dehmer |
Publisher | : John Wiley & Sons |
Total Pages | : 437 |
Release | : 2012-09-13 |
Genre | : Medical |
ISBN | : 3527645012 |
Download Statistical Modelling of Molecular Descriptors in QSAR/QSPR Book in PDF, ePub and Kindle
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 |
Total Pages | : 129 |
Release | : 2015-04-11 |
Genre | : Science |
ISBN | : 3319172816 |
Download A Primer on QSAR/QSPR Modeling Book in PDF, ePub and Kindle
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 |
Total Pages | : 456 |
Release | : 2000-02-24 |
Genre | : Medical |
ISBN | : |
Download Molecular Descriptors in QSAR/QSPR Book in PDF, ePub and Kindle
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 |
Download Recent Advances in QSAR Studies Book in PDF, ePub and Kindle
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 | : R. Carbo-Dorca |
Publisher | : Springer Science & Business Media |
Total Pages | : 138 |
Release | : 2012-12-06 |
Genre | : Science |
ISBN | : 3642572731 |
Download Molecular Quantum Similarity in QSAR and Drug Design Book in PDF, ePub and Kindle
The authors introduce the concept of Molecular Quantum Similarity, developed in their laboratory, in a didactic form. The basis of the concept combines quantum theoretical calculations with molecular structure and properties even for large molecules. They give definitions and procedures to compute similarities molecules and provide graphical tools for visualization of sets of molecules as n-dimensional point charts.
Author | : Alla P. Toropova |
Publisher | : Springer Nature |
Total Pages | : 470 |
Release | : 2023-06-10 |
Genre | : Science |
ISBN | : 3031284011 |
Download QSPR/QSAR Analysis Using SMILES and Quasi-SMILES Book in PDF, ePub and Kindle
This contributed volume overviews recently presented approaches for carrying out QSPR/QSAR analysis by using a simplifying molecular input-line entry system (SMILES) to represent the molecular structure. In contrast to traditional SMILES, quasi-SMILES is a sequence of special symbols-codes that reflect molecular features and codes of experimental conditions. SMILES and quasi-SMILES serve as a basis to develop QSPR/QSAR as well Nano-QSPR/QSAR via the Monte Carlo calculation that provides the so-called optimal descriptors for QSPR/QSAR models. The book presents a reliable technology for developing Nano-QSPR/QSAR while it also includes the description of the algorithms of the Monte Carlo optimization. It discusses the theory and practice of the technique of variational authodecoders (VAEs) based on SMILES and analyses in detail the index of ideality of correlation (IIC) and the correlation intensity index (CII) which are new criteria for the predictive potential of the model. The mathematical apparatus used is simple so that students of relevant specializations can easily follow. This volume is a valuable contribution to the field and will be of great interest to developers of models of physicochemical properties and biological activity, chemical technologists, and toxicologists involved in the area of drug design.
Author | : Roberto Todeschini |
Publisher | : John Wiley & Sons |
Total Pages | : 1257 |
Release | : 2009-10-30 |
Genre | : Science |
ISBN | : 9783527628773 |
Download Molecular Descriptors for Chemoinformatics Book in PDF, ePub and Kindle
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 | : Kunal Roy |
Publisher | : Academic Press |
Total Pages | : 494 |
Release | : 2015-03-03 |
Genre | : Medical |
ISBN | : 0128016337 |
Download Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment Book in PDF, ePub and Kindle
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 | : Mircea V. Diudea |
Publisher | : Nova Biomedical Books |
Total Pages | : 0 |
Release | : 2001 |
Genre | : Chemical models |
ISBN | : 9781560728597 |
Download QSPR/QSAR Studies by Molecular Descriptors Book in PDF, ePub and Kindle
The central problem in QSPR (Quantitative Structure-Property Relationship) I QSAR (Quantitative Structure-Activity Relationship) is to convert chemical structures into molecular descriptors that are relevant to a certain physico-chemical property or biological activity. Although various physico-chemical properties may be subjected to QSPR/QSAR studies, the major application field of these models is drug discovery. Classically, drug discovery mainly relied on chance and massive screening of large libraries of synthesised or natural compounds. By contrast, computer-aided drug design, GADD, is an approach to rational drug design made possible by the recent advances in computational chemistry (in its various fields, such as molecular graphics, quantum chemistry, molecular mechanics, molecular dynamics, library searching, prediction of physicochemical and biological properties) and, of course, in computer science. Many physico-chemical properties can be satisfactorily correlated with the topostructural or topochemical features. Topological indices are among the simplest and efficient descriptors for QSPR/QSAR. In principle, these are mathematical objects, without a precise physical meaning. However, they may express the topological shape or may correlate with the molecular volume or surface area, as is shown in the pages of this book.
Author | : Thomas Engel |
Publisher | : John Wiley & Sons |
Total Pages | : 660 |
Release | : 2018-06-05 |
Genre | : Science |
ISBN | : 352734201X |
Download Applied Chemoinformatics Book in PDF, ePub and Kindle
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.