Steric Fit in Quantitative Structure-Activity Relations

Inhaltsverzeichnis

• Detailed Contents.
• 1 Introduction.
• 2 Steric and other Structural Parameters for QSAR.
• 2.1 Correlational Equations and Predictor Variables.
• 2.2 Steric Parameters.
• 2.3 Indicator Variables.
• 2.4 Electronic Parameters — Synopsis.
• 2.5 Intermolecular Force Parameters.
• 3 Topological Indices.
• 3.1 Enumeration of Topological Indices.
• 3.2 Applications of Topological Indices.
• 4 MSD. Minimal Steric Difference (Simple Version).
• 4.1 CorrelationsBiological Activity — CMSD.
• 4.2 Correlations with MSD and Other Parameters.
• 4.3 Comparison Between Topological Indices, MSD and Other Sterical Parameters.
• 5 MTD-Receptor Site Mapping.
• 5.1 Demonstration of formula C5) for ? Y(? t?).
• 5.2 QSAR for ?-Chymotrypsine Catalyzed Hydrolyses of Esthers.
• 5.3 Comparative MTD and Free-Wilson Study of Antiinflamatory Activity of Substituted Cortisol Derivatives.
• 5.4 Comparative MTD and Free-Wilson Study of Affinity for ?-Adrenergic Receptors of Epinephrine Substitution Derivatives.
• 5.5 Oestrogenic Activity.
• 5.6 Dihydrofolate Reductase Inhibition.
• 5.7 Other Correlational Work on MTD.
• 5.8 Vertices as Indicator Variables.
• 6 MCD — Monte Carlo Version for Minimal Steric Difference.
• 6.1 The Method to Calculate Nonoverlapping Volumes.
• 7 Metrics in Biochemistry. The Metric Induced by Minimal Steric Differences.
• 8 Conclusions.
• 9 Appendix.
• 9.1 The MTD/1-program.
• 9.2 The MCD — program.
• 10 References.