E-Book, Englisch, Band 15, 178 Seiten, eBook
Reihe: Lecture Notes in Chemistry
Balaban / Chiriac / Motoc Steric Fit in Quantitative Structure-Activity Relations
Erscheinungsjahr 2012
ISBN: 978-3-642-48316-5
Verlag: Springer
Format: PDF
Kopierschutz: 1 - PDF Watermark
E-Book, Englisch, Band 15, 178 Seiten, eBook
Reihe: Lecture Notes in Chemistry
ISBN: 978-3-642-48316-5
Verlag: Springer
Format: PDF
Kopierschutz: 1 - PDF Watermark
Zielgruppe
Graduate
Autoren/Hrsg.
Weitere Infos & Material
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.
