Quantitative structure-activity relationship development

Other pharmacological activities have also been correlated with quantum-chemically derived descriptors. For instance, the quantitative structure-activity relationship developed for the antibacterial activity of a series of monocyclic (i-lactam antibiotics included the atomic charges, the bond orders, the dipole moment, and the first excitation energy of the compound [103]. The fungicidal activity of A3-l,2,4-thiadiazolines has been correlated with an index of frontier orbital electron density derived from semi-empirical PM3 molecular orbital calculations [104],... 

BT Luke. Evolutionary programming applied to the development of quantitative structure-activity relationships and quantitative structure-property relationships. J Chem Inf Comput Sci 34(6) I279-1287, 1994. 

Among others, 11 was included in a series of drugs to study quantitative structure-activity relationships (96KFZ(6)29, 98MI7, 99BMC2437). A statistically significant CoMFA model was developed for describing the... 

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... 

Walker ID, Jaworska J, Comber MHI, Schultz TW, Dearden JC. Guidelines for developing and using quantitative structure-activity relationships. Environ Toxicol Chem 2003 22 1653-65. 

Walker, J.D., Jaworska, J., Comer, M.H.I., Schultz, T.W., Deardon, J.C. (2003) Guidelines for Developing and Using Quantitative Structure Activity Relationships. Environmental Toxicology Chemistry, 22(8), 1653. 

The Danish EPA has developed an advisory list for self-classification of dangerous substances including 20 624 substances. The substances have been identified by means of QSAR models (Quantitative Structure-Activity Relationship) as having acute oral toxicity, sensitization, mutagenicity, carcinogenicity, and/or danger to the aquatic environment. 

Dudek, A. Z., Arodz, T., Galvez, J. Gomputational methods in developing quantitative structure-activity relationships (QSAR) a review. Comb. Chem. High-Throughput Screen. 2006, 9, 213-228. 

There have been several, albeit limited, attempts to develop quantitative, structure-activity relationships in drug absorption (e.g., Ref. 21). Such relationships... 

Quantitative Structure-Activity Relationship (QSAR) approach was first developed by Cros (1863) and Brown and Fraser (1868). In the 1960s, C. Hansch, T. Fujita, S. M. Free Jr. and J. W. Wilson started what is now considered to be classical QSAR. A series of powerful advanced computer tools have now been introduced, increasing the capacity of QSAR. 

The synthesis and antibacterial properties of norfloxacin (2a) were described in 1980 [65]. In this key paper in the evolution of quinolone antibacterial agents, a series of 6,7,8-polysubstituted-l-ethyl-l,4-dihydro-4-oxoquinoline-3-carb-oxylic acids (13) was synthesized, employing previously developed quantitative structure-activity relationships (QSAR) for the corresponding 6-, 7- and 8-monosubstituted derivatives versus Escherichia coli. The QSAR analysis... 

Basak, S. C., Mills, D. Development of quantitative structure-activity relationship models for vapor pressure estimation using computed molecular descriptors. ARKIVOC 2005, 2005(x), 308-320. 

To aid in assessing the risks associated with large numbers of environmental contaminants, quantitative-structure-activity relationships (QSARs) have been developed covering nearly all biological effects or other endpoints in both aquatic and terrestrial species (Connell, 1990). QSARs relate chemical structural... 

As the chemical models mentioned here refer to some fundamental thermochemical and electronic effects of molecules, their application is not restricted to the prediction of chemical reactivity data. In fact, in the development of the models extensive comparisons were made with physical data, and thus such data can also be predicted from our models. Furthermore, some of the mechanisms responsible for binding substrates to receptors are naturally enough founded on quite similar electronic effects to those responsible for chemical reactivity. This suggest the use of the models developed here to calculate parameters for quantitative structure-activity relationships (QSAR). 

Valschnav, D. "Biochemical oxygen demand data base" Call, D.J. Brooke, L.T. Valschnav, D. AQUATIC POLLUTANT HAZARD ASSESSMENT AND DEVELOPMENT OF HAZARD PREDICTION TECHNOLOGY BY QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS. University of Wisconsin, Superior research project report (CR809234) 1984. 

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