E-Book, Englisch, Band 15, 178 Seiten, eBook
Reihe: Lecture Notes in Chemistry
Balaban / Chiriac / Motoc Steric Fit in Quantitative Structure-Activity Relations
1980
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.- 2.2.1 Taft Type Steric Parameters: ES, ESc, ESo, ESe and v.- 2.2.2 Amoore Type Steric Parameters.- 2.2.3 Molecular Refractivity and Van der Waals Volume.- 2.2.4 Verloop-Hoogenstraaten-Tipker 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.- 4.2.1 Oxytocic Activity of Oxytocine Aminoacid Replacement Derivatives.- 4.2.2 Carbamates as Acetyl Cholinesterase Inhibitors.- 4.2.3 Schrader-type Organophosphorus Compounds.- 4.2.4 Potential Cytostatic Pt(II)-Diammines.- 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.- 5.2.1 Experimental Data. Orientation of Molecules on the Hypermolecule.- 5.2.2 Optimization Procedure. Mapping of the p2-Site.- 5.2.3 Test of the Optimized Map S*.- 5.2.4 Other QSAR on ?-Chymotrypsine Catalysis.- 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.- 6.1.1 Description of Molecules.- 6.1.2 Calculation of MCD.- 6.1.3 Computer Implemented MCD — Calculation. The MCD — Program.- 6.1.4 Applications.- 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.- 9.2.1 Succession of Computation Steps in the Program.- 9.2.2 Description of the Subroutines Used.- 9.2.3 Standard Subroutines Used.- 9.2.4 Card Indexes.- 9.2.5 Input Data.- 9.2.6 Structure of Output Data.- 9.2.7 Error Messages.- 10 References.
