Ebook: Recent Advances in QSAR Studies: Methods and Applications
- Tags: Theoretical and Computational Chemistry, Medicinal Chemistry, Characterization and Evaluation of Materials
- Series: Challenges and Advances in Computational Chemistry and Physics 8
- Year: 2010
- Publisher: Springer Netherlands
- Edition: 1
- Language: English
- pdf
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.
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.
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.
Content:
Front Matter....Pages i-xiv
Front Matter....Pages 1-1
Quantitative Structure–Activity Relationships (QSARs) – Applications and Methodology....Pages 3-11
The Use of Quantum Mechanics Derived Descriptors in Computational Toxicology....Pages 13-28
Molecular Descriptors....Pages 29-102
3D-QSAR – Applications, Recent Advances, and Limitations....Pages 103-125
Virtual Screening and Molecular Design Based on Hierarchical Qsar Technology....Pages 127-176
Robust Methods in Qsar....Pages 177-208
Chemical Category Formation and Read-Across for the Prediction of Toxicity....Pages 209-219
Front Matter....Pages 221-221
QSAR in Chromatography: Quantitative Structure–Retention Relationships (QSRRs)....Pages 223-259
The Use of Qsar and Computational Methods in Drug Design....Pages 261-282
In Silico Approaches for Predicting Adme Properties....Pages 283-304
Prediction of Harmful Human Health Effects of Chemicals from Structure....Pages 305-325
Chemometric Methods and Theoretical Molecular Descriptors in Predictive QSAR Modeling of the Environmental Behavior of Organic Pollutants....Pages 327-366
The Role of Qsar Methodology in the Regulatory Assessment of Chemicals....Pages 367-382
Nanomaterials – the Next Great Challenge for Qsar Modelers....Pages 383-409
Back Matter....Pages 411-423
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.
Content:
Front Matter....Pages i-xiv
Front Matter....Pages 1-1
Quantitative Structure–Activity Relationships (QSARs) – Applications and Methodology....Pages 3-11
The Use of Quantum Mechanics Derived Descriptors in Computational Toxicology....Pages 13-28
Molecular Descriptors....Pages 29-102
3D-QSAR – Applications, Recent Advances, and Limitations....Pages 103-125
Virtual Screening and Molecular Design Based on Hierarchical Qsar Technology....Pages 127-176
Robust Methods in Qsar....Pages 177-208
Chemical Category Formation and Read-Across for the Prediction of Toxicity....Pages 209-219
Front Matter....Pages 221-221
QSAR in Chromatography: Quantitative Structure–Retention Relationships (QSRRs)....Pages 223-259
The Use of Qsar and Computational Methods in Drug Design....Pages 261-282
In Silico Approaches for Predicting Adme Properties....Pages 283-304
Prediction of Harmful Human Health Effects of Chemicals from Structure....Pages 305-325
Chemometric Methods and Theoretical Molecular Descriptors in Predictive QSAR Modeling of the Environmental Behavior of Organic Pollutants....Pages 327-366
The Role of Qsar Methodology in the Regulatory Assessment of Chemicals....Pages 367-382
Nanomaterials – the Next Great Challenge for Qsar Modelers....Pages 383-409
Back Matter....Pages 411-423
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