Beschreibung
Recent Advances in QSAR Studies: Methods and Applications presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part of this volume 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 of this volume 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. Recent Advances in QSAR Studies: Methods and Applications is targeted at scientists who are focussed on developing new methodologies as well as researchers who are engaged in trying to solve specific problems via QSAR. Additionally, this volume should serve as an essential reference to promote interactions between members of the academic community and industry.
Inhaltsverzeichnis
Part I Theory of QSAR 1 Quantitative Structure-Acticity Relationships (QSAR) - Applications and MethodologyMark T. D. Cronin 2 The Use of Quantum Mechanics Derived Descriptors in Computational ToxicologySteven J. Enoch 3 Molecular DescriptorsViviana Consonni, Roberto Todeschini 4 3D-QSAR - Applications, Recent Advances and LimitationsWolfgang Sippl 5 Virtual Screening and Molecular Design Based on Hierarchical QSAR TechnologyVictor E. Kuz¿min, A. G. Artemenko, Eugene N. Muratov, P. G. Polischuk, L. N. Ognichenko, A. V. Liahovsky, A. I. Hromov, E. V. Varlamova 6Robust Methods in QSARMichal Daszykowski, Ivana Stanimirova, Beata Walczak 7 Chemical Category Formation and Read Across for the Prediction of ToxicitySteven J. Enoch Part II Practical Applications 8 QSAR in Chromatography: Quantitative Structure-Retention Relationships (QSRR)Roman Kaliszan, Tomasz Baczek 9 The Use of QSAR and Computational Methods in Drug DesignFania Bajot 10 In Silico Approaches for Predicting ADME PropertiesJudith C. Madden 11 Prediction of Harmful Human Health Effects of Chemicals from StructureMark T.D. Cronin 12 Chemometric Methods and Theoretical Molecular Descriptors in Predictive QSAR Modeling of the Environmental Behaviour of Organic PollutantsPaola Gramatica 13 The Role of QSAR Methodology in the Regulatory Assessment of ChemicalsAndrew P. Worth 14 Nanomaterials - the Next Great Challenge for QSAR ModelersTomasz Puzyn, Agnieszka Gajewicz, Danuta Leszczynska, Jerzy Leszczynski
