Comparative quantitative structure-activity relationship

Hansch, C. (1995b). Comparative Quantitative Structure-Activity Relationship Insect Versus Vertebrate Cholinesterase. ACS Symp.Sen, 589,281-291. 

Selassie, CD. and Klein, T.E. (1998). Comparative Quantitative Structure Activity Relationships (QSAR) of the Inhibition of Dihydrofolate Reductase. In Comparative QSAR (Devillers, J., ed.), Taylor Francis, Washington (DC), pp. 235-284. [R]... 

Hansch, C. (1995b) Comparative quantitative structure-activity relationship insect versus vertebrate cholinesterase. ACS Symp. Sen, 589, 281-291. 

Garg R, Gupta SP, Gao H, Suresh Babu M, Kumar Debnath A, Hansch C. Comparative quantitative structure-activity relationship studies on anti-HIV drugs. Chem Rev 1999 99 3525-3601. 

R. Garg, S. P. Gupta, H. Gao, M. S. Babu, A. K. Debnath, and C. Hansch, Chem. Rev., 99, 3525-3691 (1999). Comparative Quantitative Structure-Activity Relationship Studies on Anti-HIV Drugs. 

Comparative Quantitative Structure-Activity Relationship Studies (QSAR) on Nonbenzodiazepine Compounds Binding to Benzodiazepine Receptor (BzR). 

Poso A, R Juvonen and J Gynther 1995. Comparative Molecular Field Analysis of Compounds wii CYP2A5 Binding Affinity. Quantitative Structure-Activity Relationships 14 507-511. 

Bis(oxazohnes) figands have been so widely used for the Diels-Alder reaction between N-2-alkenoyl-l,3-oxazolidine-2-one and cyclopentadiene that Lipkowitz and Pradhan developed a QSAR (quantitative structure-activity relationship) using Comparative Molecular Field Analysis (CoMFA) for a set of 23 copper-catalysts containing mainly bis(oxazoline) figands. The generated... 

In a study by Andersson et al. [30], the possibilities to use quantitative structure-activity relationship (QSAR) models to predict physical chemical and ecotoxico-logical properties of approximately 200 different plastic additives have been assessed. Physical chemical properties were predicted with the U.S. Environmental Protection Agency Estimation Program Interface (EPI) Suite, Version 3.20. Aquatic ecotoxicity data were calculated by QSAR models in the Toxicity Estimation Software Tool (T.E.S.T.), version 3.3, from U.S. Environmental Protection Agency, as described by Rahmberg et al. [31]. To evaluate the applicability of the QSAR-based characterization factors, they were compared to experiment-based characterization factors for the same substances taken from the USEtox organics database [32], This was done for 39 plastic additives for which experiment-based characterization factors were already available. 

Matter, H., Schwab, W., Barbier, D., Billen, G., Haase, B., Neises, B., SCHUDOK, M., ThORWART, W., Brachvogel, V., Lonze, P., and Weithmann, K.U. Quantitative structure-activity relationship of human neutrophil collagenase (MMP-8) inhibitors using comparative molecular field and X-Ray structure analysis. 

Boehm, M., Stuerzebecher, J., and Klebe, G. Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin, and factor Xa. /. Med. Chem. 1999, 42, 458-477. 

A relatively recent development in QSAR research is molecular reference (MOLREF). This molecular modelling technique is a method that compares the structures of any number of test molecules with a reference molecule, in a quantitative structure-activity relationship study (27). Partial least squares regression analysis was used in molecular reference to analyse the relation between X- and Y-matrices. In this paper, forty-two disubstituted benzene compounds were tested for toxicity to Daphnia... 

Cronin, M.T.D. and Schultz, T.W. 2001. Development of quantitative structure-activity relationships for the toxicity of aromatic compounds to Tetrahymena pyriformis Comparative assessment of the methodologies. Chem. Res. Toxicol. 14 1284-1295. 

Methods to predict the hydrolysis rates of organic compounds for use in the environmental assessment of pollutants have not advanced significantly since the first edition of the Lyman Handbook (Lyman et al., 1982). Two approaches have been used extensively to obtain estimates of hydrolytic rate constants for use in environmental systems. The first and potentially more precise method is to apply quantitative structure/activity relationships (QSARs). To develop such predictive methods, one needs a set of rate constants for a series of compounds that have systematic variations in structure and a database of molecular descriptors related to the substituents on the reactant molecule. The second and more widely used method is to compare the target compound with an analogous compound or compounds containing similar functional groups and structure, to obtain a less quantitative estimate of the rate constant. 

---