Recent Advances in QSAR Studies

Methods and Applications


ISBN: 978-1-4020-9782-9 (Print) 978-1-4020-9783-6 (Online)

Table of contents (14 chapters)

  1. Front Matter

    Pages i-xiv

  2. Theory of QSAR

    1. Front Matter

      Pages 1-1

    2. Chapter

      Pages 3-11

      Quantitative Structure–Activity Relationships (QSARs) – Applications and Methodology

    3. Chapter

      Pages 13-28

      The Use of Quantum Mechanics Derived Descriptors in Computational Toxicology

    4. Chapter

      Pages 29-102

      Molecular Descriptors

    5. Chapter

      Pages 103-125

      3D-QSAR – Applications, Recent Advances, and Limitations

    6. Chapter

      Pages 127-176

      Virtual Screening and Molecular Design Based on Hierarchical Qsar Technology

    7. Chapter

      Pages 177-208

      Robust Methods in Qsar

    8. Chapter

      Pages 209-219

      Chemical Category Formation and Read-Across for the Prediction of Toxicity

  3. Practical Application

    1. Front Matter

      Pages 221-221

    2. Chapter

      Pages 223-259

      QSAR in Chromatography: Quantitative Structure–Retention Relationships (QSRRs)

    3. Chapter

      Pages 261-282

      The Use of Qsar and Computational Methods in Drug Design

    4. Chapter

      Pages 283-304

      In Silico Approaches for Predicting Adme Properties

    5. Chapter

      Pages 305-325

      Prediction of Harmful Human Health Effects of Chemicals from Structure

    6. Chapter

      Pages 327-366

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

    7. Chapter

      Pages 367-382

      The Role of Qsar Methodology in the Regulatory Assessment of Chemicals

    8. Chapter

      Pages 383-409

      Nanomaterials – the Next Great Challenge for Qsar Modelers

  4. Back Matter

    Pages 411-423