Analysis of structure-activity relationships

Kubinyi H 1995. The Quantitative Analysis of Structure-Activity Relationships. In Wolff M E (Editor) Burger s Medicinal Chemistry and Drug Discovery. 5th Edition, Volume 1. New York, John Wiley Sons, pp. 497-571. 

Fujita, T., and Iwamura, H. Applications of Various Steric Constants to Quantitative Analysis of Structure-Activity Relationship. II4, 119-157 (1983). 

Tomlinson, E. Chromatographic hydrophobic parameters in correlation analysis of structure-activity relationships, J. Chromatogr. A, 113(l) l-45, 1975. 

Gedeck, P. and WiLLETT, W. Visual and computational analysis of structure-activity relationships in high-throughput screening data. Curr. Opin. Chem. Biol. 2001, 5, 389-395. 

The possibility of chemical synthesis, which would afford independence from limited natural supplies and create conditions for the analysis of structure-activity relationships. 

Lewis, D. F., Ioannides, C., and Parke, D. V. (1994) Interaction of a series of nitriles with the alcohol-inducible isoform of P450 computer analysis of structure-activity relationships. Xenobiotica 24, 401-408. 

Applications of Various Steric Constants to Quantitative Analysis of Structure-Activity Relationships... 

Analysis of structure-activity relationships shows that various species characterized by different reactivities exist on the surface of vanadium oxide-based catalysts.339 The redox cycle between V5+ and V4+ is generally accepted to play a key role in the reaction mechanism, although opposite relationships between activity and selectivity, and reducibility were established. More recent studies with zirconia-supported vanadium oxide catalysts showed that vanadium is present in the form of isolated vanadyl species or oligomeric vanadates depending on the loading.345,346 The maximum catalytic activity was observed for catalysts with vanadia content of 3-5 mol% for which highly dispersed polyvanadate species are dominant. 

Sisay MT, Peltason L, Bajorath J (2009) Structural interpretation of activity cliffs revealed by systematic analysis of structure-activity relationships in analog series. J Chem Inf Model 49(10) 2179-2189... 

A successful lead optimization process is, in general, a result of careful and systematic analysis of structure-activity relationships (SAR) within an active series of compounds. The validity of the SAR obtained from screening a combinatorial library is a reflection of an accurate knowledge of the identity, purity and quantity of each library member. Also important is the ease and speed with which information can be relayed from the biological screen to the medicinal chemist. In fact, herein lies the main difference between the two techniques discussed so far. 

Presently, some information is available on the structure of the active site of PAL and its mechanism of action. This knowledge was advanced with an aim of studies on PAL mutants obtained by site-directed mutagenesis, 100-102 comparison of its structure with the recently determined three-dimensional structure of histidine ammonia-lyase io3,i°4 as wejj as (fog detailed analysis of structure-activity relationship found for its inhibitors.105-108 Despite a recent knowledge of PAL three-dimensional structure, 109 110 the detailed mechanism of this particular enzyme action remains unresolved. 

Fujita, T. and Iwamura, H. (1983). Applications of Various Steric Constants to Quantitative Analysis of Structure-Activity Relationships. In Steric Effects in Drug Design (Topics in Current Chemistry, Vol. 114) (Charton, M. and Motoc, I., eds.), Springer-Verlag, Berlin (Germany), pp. 119-157. 

Higuchi, T. and Davis, S.S. (1970). Thermodynamic Analysis of Structure-Activity Relationships of Drugs Prediction of Optimal Structure. J.Pharm.ScL, 59,1376-1383. 

Nguyen-Cong, V. and Rode, B.M. (1996a). Quantum Pharmacological Analysis of Structure-Activity Relationships for Mefloquine Antimalarial Drugs Using Optimal Tlransformations. J.Chem.lnf.Comput.Sci., 36,114-117. 

A.R. Fersht et al.. Quantitative Analysis of Structure-Activity Relationships in Engineered Proteins by Linear Free Energy Relationships, Nature (London), 1986, 322, 284 A.R. Fersht et al., Structure-Activity Relationships in Engineered Proteins Analysis of Use of Binding Energy by Linear Free Energy Relationships, Biochem, 1987, 26, 6030. 

Higuchi T, Davis SS. Thermodynamic analysis of structure-activity relationships of drags. Prediction of optimal structure. J Pharm Sci 1970 59(10) 1376-1383. 

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