Roy, Kunal, 1971-
Understanding the basics of QSAR for applications in pharmaceutical sciences and risk assessment / [electronic resource] Kunal Roy, Supratik Kar, Rudra Narayan Das. - Amsterdam ; Boston : Academic Press, an imprint of Elsevier, 2015 - 1 online resource : illustrations
Includes bibliographical references and index.
Machine generated contents note: 1. Background of QSAR and Historical Developments -- 1.1. Introduction -- 1.2. Physicochemical Aspects of Biological Activity of Drugs and Chemicals -- 1.3. Structure -- Activity Relationship -- 1.4. Historical Development of QSARs: a Journey of Knowledge Enrichment -- 1.5. Applications of QSAR -- 1.6. Regulatory Perspectives of QSAR -- 1.7. Overview and Conclusion -- References -- 2. Chemical Information and Descriptors -- 2.1. Introduction -- 2.2. Concept of Descriptors -- 2.3. Type of Descriptors -- 2.4. Descriptors Commonly Used in QSAR Studies -- 2.5. Overview and Conclusion -- References -- 3. Classical QSAR -- 3.1. Introduction -- 3.2. The Free -- Wilson Model -- 3.3. The Fujita -- Ban Model -- 3.4. The LFER Model -- 3.5. Kubinyi's Bilinear Model -- 3.6. The Mixed Approach -- 3.7. Overview and Conclusions -- References -- 4. Topological QSAR -- 4.1. Introduction -- 4.2. Topology: A Method of Chemical Structure Representation -- 4.3. Graphs and Matrices: Platforms for the Topological Paradigm -- 4.4. Topological Indices -- 4.5. Conclusion and Possibilities -- References -- 5.Computational Chemistry -- 5.1. Introduction -- 5.2.Computer Use in Chemistry -- 5.3. Conformational Analysis and Energy Minimization -- 5.4. Molecular Mechanics -- 5.5. Molecular Dynamics -- 5.6. Quantum Mechanics -- 5.7. Overview and Conclusion -- References -- 6. Selected Statistical Methods in QSAR -- 6.1. Introduction -- 6.2. Regression-Based Approaches -- 6.3. Classification-Based QSAR -- 6.4. Machine Learning Techniques -- 6.5. Conclusion -- References -- 7. Validation of QSAR Models -- 7.1. Introduction -- 7.2. Different Validation Methods -- 7.3.A Practical Example of the Calculation of Common Validation Metrics and the AD -- 7.4. QSAR model reporting format -- 7.5. Overview and Conclusion -- References -- 8. Introduction to 3D-QSAR -- 8.1. Introduction -- 8.2.Comparative Molecular Field Analysis -- 8.3.Comparative Molecular Similarity Indices Analysis -- 8.4. Molecular Shape Analysis -- 8.5. Receptor Surface Analysis -- 8.6. Other Approaches -- 8.7. Overview and Conclusions -- References -- 9. Newer QSAR Techniques -- 9.1. Introduction -- 9.2. HQSAR -- 9.3.G-QSAR -- 9.4. Other Approaches -- 9.5. Overview and Conclusions -- References -- 10. Other Related Techniques -- 10.1. Introduction -- 10.2. Pharmacophore -- 10.3. Structure-Based Design -- Docking -- 10.4.Combination of Structure- and Ligand-Based Design Tools -- 10.5. In sillco Screening of Chemical Libraries: VS -- 10.6. Overview and Conclusions -- References -- 11. SAR and QSAR in Drug Discovery and Chemical Design -- Some Examples -- 11.1. Introduction -- 11.2. Successful Applications of QSAR and Other In Sillco Methods: Representative Examples -- 11.3. Conclusion -- References -- 12. Future Avenues -- 12.1. Introduction -- 12.2. Application Areas -- 12.3. Conclusion -- References.
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.
1336100990 9781336100992 9780128016336 0128016337
QSAR (Biochemistry)
Pharmacology.
MEDICAL--Pharmacology.
Pharmacology.
QSAR (Biochemistry)
Pharmacological Phenomena.
Electronic books.
Electronic book.
RM301.42
615.19
QV 37
Understanding the basics of QSAR for applications in pharmaceutical sciences and risk assessment / [electronic resource] Kunal Roy, Supratik Kar, Rudra Narayan Das. - Amsterdam ; Boston : Academic Press, an imprint of Elsevier, 2015 - 1 online resource : illustrations
Includes bibliographical references and index.
Machine generated contents note: 1. Background of QSAR and Historical Developments -- 1.1. Introduction -- 1.2. Physicochemical Aspects of Biological Activity of Drugs and Chemicals -- 1.3. Structure -- Activity Relationship -- 1.4. Historical Development of QSARs: a Journey of Knowledge Enrichment -- 1.5. Applications of QSAR -- 1.6. Regulatory Perspectives of QSAR -- 1.7. Overview and Conclusion -- References -- 2. Chemical Information and Descriptors -- 2.1. Introduction -- 2.2. Concept of Descriptors -- 2.3. Type of Descriptors -- 2.4. Descriptors Commonly Used in QSAR Studies -- 2.5. Overview and Conclusion -- References -- 3. Classical QSAR -- 3.1. Introduction -- 3.2. The Free -- Wilson Model -- 3.3. The Fujita -- Ban Model -- 3.4. The LFER Model -- 3.5. Kubinyi's Bilinear Model -- 3.6. The Mixed Approach -- 3.7. Overview and Conclusions -- References -- 4. Topological QSAR -- 4.1. Introduction -- 4.2. Topology: A Method of Chemical Structure Representation -- 4.3. Graphs and Matrices: Platforms for the Topological Paradigm -- 4.4. Topological Indices -- 4.5. Conclusion and Possibilities -- References -- 5.Computational Chemistry -- 5.1. Introduction -- 5.2.Computer Use in Chemistry -- 5.3. Conformational Analysis and Energy Minimization -- 5.4. Molecular Mechanics -- 5.5. Molecular Dynamics -- 5.6. Quantum Mechanics -- 5.7. Overview and Conclusion -- References -- 6. Selected Statistical Methods in QSAR -- 6.1. Introduction -- 6.2. Regression-Based Approaches -- 6.3. Classification-Based QSAR -- 6.4. Machine Learning Techniques -- 6.5. Conclusion -- References -- 7. Validation of QSAR Models -- 7.1. Introduction -- 7.2. Different Validation Methods -- 7.3.A Practical Example of the Calculation of Common Validation Metrics and the AD -- 7.4. QSAR model reporting format -- 7.5. Overview and Conclusion -- References -- 8. Introduction to 3D-QSAR -- 8.1. Introduction -- 8.2.Comparative Molecular Field Analysis -- 8.3.Comparative Molecular Similarity Indices Analysis -- 8.4. Molecular Shape Analysis -- 8.5. Receptor Surface Analysis -- 8.6. Other Approaches -- 8.7. Overview and Conclusions -- References -- 9. Newer QSAR Techniques -- 9.1. Introduction -- 9.2. HQSAR -- 9.3.G-QSAR -- 9.4. Other Approaches -- 9.5. Overview and Conclusions -- References -- 10. Other Related Techniques -- 10.1. Introduction -- 10.2. Pharmacophore -- 10.3. Structure-Based Design -- Docking -- 10.4.Combination of Structure- and Ligand-Based Design Tools -- 10.5. In sillco Screening of Chemical Libraries: VS -- 10.6. Overview and Conclusions -- References -- 11. SAR and QSAR in Drug Discovery and Chemical Design -- Some Examples -- 11.1. Introduction -- 11.2. Successful Applications of QSAR and Other In Sillco Methods: Representative Examples -- 11.3. Conclusion -- References -- 12. Future Avenues -- 12.1. Introduction -- 12.2. Application Areas -- 12.3. Conclusion -- References.
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.
1336100990 9781336100992 9780128016336 0128016337
QSAR (Biochemistry)
Pharmacology.
MEDICAL--Pharmacology.
Pharmacology.
QSAR (Biochemistry)
Pharmacological Phenomena.
Electronic books.
Electronic book.
RM301.42
615.19
QV 37