Structure activity correlation

Balaban, A. T., Motoc, I., Bonchev, D., and Mekenyan, O. Topilogical Indices for Structure-Activity Correlations, 114, 21-55 (1983). 

Hermann RB. Structure-activity correlations in the cephalosporin C series using extended Htickel theory and CNDO/2.1 Antibiot 1973 26 223-7. 

Kawasaki M. 1980. Experiences with the test scheme under the chemical control law of Japan An approach to structure-activity correlations. Ecotoxicol Environ Safety 4 444-454. 

P.N. Craig, Comparison of the Hansch and Free-Wilson approaches to structure-activity correlation, In Biological Correlations — The Hansch Approach (R.F. Gould, Ed.). Advances in Chemistry Series, No. 114. American Chemical Society, Washington DC, 1972, pp. 115-129. P.N. Craig, Interdependence between physical parameters and selection of substituent groups for correlation studies. J. Med. Chem., 14 (1971) 680-684. 

The concept that different structural domains on the heparin chains are principally involved for optimal activity in the foregoing interactions could not be perceived in early work on structure-activity correlations, because the activity of heparin has been most frequently evaluated only with whole-blood-clotting tests (such as the U.S.P. assay). Development of assays for specific clotting-factors (especially Factor Xa and thrombin) has permitted a better insight into the mechanism of action of heparin at different levels of the coagulation cascade. 

Ha JH, Shin SM, Lee SK, et al. In vitro effects of hydroxybenzaldehydes from Gastro-dia elata and their analogues on GABAergic neurotransmission, and a structure -activity correlation. Planta Med 2001 67 877-880. 

Politzer, P., P. R. Laurence, and K. Jayasuriya. 1985. Structure-Activity Correlation in Mechanism Studies and Prediction Toxicology. Env. Health Persp. 61, 191. 

Leo, A.J. (1975) Calculation of partition coefficients useful in the evaluation of relative hazards of various chemicals in the environment. In Symposium on Structure-Activity Correlations in Studies of Toxicity and Bioconcentration with Aquatic Organisms. G.D. Veith and D.E. Konasewich, Editors, International Joint Commission, Ontario, Canada. 

Casida, J.E. and LJ. Lawrence. 1985. Structure-activity correlations for interactions of bicyclophosphorus esters and some polychlorocycloalkane and pyrethroid insecticides with the brain-specific t-butylcyclo-phosphorothionate receptor. Environ. Health Perspec. 61 123-132. 

Both type I and II mechanisms are involved in the lipidic peroxidation of erythrocytes caused by irradiation of anionic fullerene derivatives (bearing carboxylic or phosphonate residues) (Yang et al., 2007e), with a significant activity at 10pM concentration and 30 min of irradiation, or at half concentration and double exposure time. The bis-methanophosphonate fullerene is the most effective, but no structure-activity correlations were reported. 

Randic M, Basak, SC (2001) New descriptor for structure-property and structure-activity correlations. J. Chem. Inf. Comput. Sci. 41 650-656. 

D. Srinivas, P. Manikandan, S. C. Laha, R. Kumar, and P Ratnasamy, Reactive oxo-titanium species in titanosilicate molecular sieves EPR investigations and structure—Activity correlations, J. Catal. 217, 160-171 (2003). 

C-atoms (19,20). These compounds showed a typical structure-activity correlation between the length of the alkyl side chain and their antitumor activity profile (19). The pharmacokinetic, cytotoxic, and pharmacological properties of N -hexadecyl-ara-C were intensively examined, followed by several studies on the most effective derivative, N -octadecyl-ara-C (NOAC), which is highly... 

Structure-activity relationships are generally applied in the pharmaceutical sciences to drug molecules. The value of any structure-activity correlation is determined by the precision of the biological data. So it is with studies of the interaction of nonionic surfactants and biomembranes. Analysis of results is complicated by the difficulty in obtaining data in which one can discern small differences in the activity of closely related compounds, due to i) biological variability in tissues and animals, ii) potential differential metabolism of the surfactants in a homologous series (2), iii) kinetic and dynamic factors such as different rates of absorption of members of the surfactant homologous series (2) and iv) the typically biphasic concentration dependency of nonionic surfactant action (3 ). 

The RTECS data base can be searched in a number of ways, including NIOSH number, CAS Registry number, type of animal tested, route of dosage, LD50. LC50, etc. The NIOSH RTECS file is also linked to the SSS so that structure-activity correlation work can be performed. 

Structure-activity correlations are usually quantitated on the basis of biological data obtained in vitro. For example, the values for 50 percent inhibition (PI50) Hill... 

The close agreement between the experimental and calculated (Equation 9) ratios of 18 2/18 3 support exclusion of the 4-hydroxylphenyl analogue from the calculations. Examination of Equation 9 shows an interdependence between the biological activity and the hydrophobic properties of the chemical used, commonly found with many QSAR equations. This interdependent relationship is determined by the and terms, respectively. These terms control phenomena of hydrophobic interactions with receptors and phenomena of transport and distribution within the total biological systems. The occurrence of squared terms of the hydrophobic parameter in structure-activity correlations has been explained on the assumption that the compound has to penetrate several lipophilic-hydrophilic barriers or compartments on its way to the site of action (16, 17). This is consistent with the uptake of pyridazinones by roots and sbsequent translocation to the shoots (chloroplast) as the site of action (13). 

Hopfinger, A. J. (1981) Inhibition of dihydrofolate reductase structure-activity correlations of 2,4-diamino-5-benzylpyrimidines based upon molecular shape analysis. J. Med. Chem. 24, 818-822. 

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