Recent Advances in QSAR Studies

by Puzyn, Tomasz; Leszczynski, Jerzy; Cronin, Mark T. D.

• ISBN13: 9781402097829
• ISBN10: 1402097824
• Format: Hardcover
• Copyright: 2010-01-03
• Publisher: Springer Verlag

Summary

This book presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part is handbook-esque and consists of a comprehensive review of QSAR methodology written by outstanding scientists and highly experienced lecturers. It focuses on methodology and new ideas, providing readers with an idea of recent trends and developments in each part of QSAR strategy (descriptors, methods of modelling, validation). The second part highlights the interdisciplinary aspects and new areas of QSAR modelling. It outlines the theoretical framework together with practical applications. The most optimal solutions (descriptors, mathematical/statistical methods, validation) in the individual areas of interest (environmental risk assessment, drug design, etc.) are also discussed in more detail.'œRecent Advances in QSAR Studies: Methods and Applications' is targeted at scientists focussed on developing new methodologies as well as researchers engaged in trying to solve specific problems via QSAR.

Table of Contents

New ideas in QSAR methodology

Introduction to QSAR approach

Molecular descriptors

Quantum mechanical calculations in QSAR

CoMFA

Simplex representation of molecular structure (SiRMS-QSAR)

4D QSAR

Data basis and experimental data for QSAR, data splicing

Methods of modeling (linear, nonlinear)

Validation of QSARs, applicability domain estimation

Recent applications of QSAR models

Prediction of physicochemical properties

QSAR in chromatography: Quantitative Structure G++ Retention Relationships

Chemometric Methods and Theoretical Molecular Descriptors in Predictive QSAR Modeling of Environmental Behavior of Organic Pollutants

Human health effect

ADME G++ Absrorption, Distribution, Metabolism, Elimination

Drug design

Role of QSAR in regulatory purpose of new chemicals in Europe (REACH)

US EPA computational tools for risk assessment

QSAR for nanomaterials G++ a new challenge

Table of Contents provided by Publisher. All Rights Reserved.