Statistical Modelling of Molecular Descriptors in QSAR/QSPR
Title | Statistical Modelling of Molecular Descriptors in QSAR/QSPR PDF eBook |
Author | Matthias Dehmer |
Publisher | John Wiley & Sons |
Pages | 437 |
Release | 2012-09-13 |
Genre | Medical |
ISBN | 3527645012 |
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.
Molecular Descriptors in QSAR/QSPR
Title | Molecular Descriptors in QSAR/QSPR PDF eBook |
Author | Mati Karelson |
Publisher | Wiley-Interscience |
Pages | 456 |
Release | 2000-02-24 |
Genre | Medical |
ISBN |
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.
A Primer on QSAR/QSPR Modeling
Title | A Primer on QSAR/QSPR Modeling PDF eBook |
Author | Kunal Roy |
Publisher | Springer |
Pages | 129 |
Release | 2015-04-11 |
Genre | Science |
ISBN | 3319172816 |
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.
Molecular Descriptors for Chemoinformatics
Title | Molecular Descriptors for Chemoinformatics PDF eBook |
Author | Roberto Todeschini |
Publisher | John Wiley & Sons |
Pages | 1257 |
Release | 2009-10-30 |
Genre | Science |
ISBN | 9783527628773 |
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.
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment
Title | Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment PDF eBook |
Author | Kunal Roy |
Publisher | Academic Press |
Pages | 494 |
Release | 2015-03-03 |
Genre | Medical |
ISBN | 0128016337 |
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
QSPR/QSAR Analysis Using SMILES and Quasi-SMILES
Title | QSPR/QSAR Analysis Using SMILES and Quasi-SMILES PDF eBook |
Author | Alla P. Toropova |
Publisher | Springer Nature |
Pages | 470 |
Release | 2023-06-10 |
Genre | Science |
ISBN | 3031284011 |
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.
3D QSAR in Drug Design
Title | 3D QSAR in Drug Design PDF eBook |
Author | Hugo Kubinyi |
Publisher | Springer Science & Business Media |
Pages | 413 |
Release | 1998-04-30 |
Genre | Medical |
ISBN | 0792347900 |
Volumes 2 and 3 of the 3D QSAR in Drug Design series aim to review the progress being made in CoMFA and other 3D QSAR approaches since the publication of the highly successful first volume about four years ago. Volume 2 (Ligand-Protein Interactions and Molecular Similarity) divides into three sections dealing with Ligand-Protein Interactions, Quantum Chemical Models and Molecular Dynamics Simulations, and Pharmacophore Modelling and Molecular Similarity, respectively. Volume 3 (Recent Advances) is also divided into three sections, namely 3D QSAR Methodology: CoMFA and Related Approaches, Receptor Models and Other 3D QSAR Approaches, and 3D QSAR Applications. More than seventy distinguished scientists have contributed nearly forty reviews of their work and related research to these two volumes which are of outstanding quality and timeliness. These works present an up-to-date coverage of the latest developments in all fields of 3D QSAR.