Steric Fit in Quantitative Structure-Activity Relations

von A. Chiriac, A. T. Balaban, I. Motoc, Z. Simon

196 Seiten, Taschenbuch

Kurzbeschreibung des Verlags

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.

• Reihe: Lecture Notes in Chemistry
• Themen: Mathematik und Naturwissenschaften Chemie Physikalische Chemie Quanten- und theoretische Chemie
• ISBN: 9783540097556
• Sprache: Englisch
• Erscheinungsdatum: 01.04.1980
• Größe: 244 x 170 mm
• Verlag: Springer