Approaches to Three-Dimensional Quantitative Structure—Activity Relationships

Approaches to Three-Dimensional Quantitative Structure—Activity Relationships 

Three-dimensional quantitative structure-aaivity relationships (3D-QSARs) are quantitative models that relate the biological activity of small molecules with their properties calculated in 3D space.All 3D-QSAR methods combine molecular modeling and statistical analysis of the relative biological potency within a set of compounds. In this chapter, we provide 

Reviews in Computational Chemistry, Volume 11 Kenny B. Lipkowitz and Donald B. Boyd, Editors Wiley-VCH, John Wiley and Sons, Inc., New York, 1997 

All QSAR techniques assume that (1) all the compounds being studied bind to the same biological target noncovalently (2) structurally similar compounds are similarly oriented at that common receptor site and (3) the dynamics of the system can be neglected. The methods differ, however, in the way they describe the compounds and in how they detect the relationships between 3D properties and bioactivity. As with all QSAR methods, 3D-QSARs are often used to predict the potency of compounds not yet tested. 

The 3D means that the compounds are described by the relative locations of properties in three-dimensional space. Usually the methods consider steric, electronic, hydrogen bonding, and hydrophobic (i.e., lipophilic) properties. The 3D molecular descriptors of each compound are the independent variables to which biological activity is fitted. The 3D properties used can be either explicitly or implicitly associated with XYZ positions, and they vary in number from one to thousands. 

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Giovanni Greco, Ettore Novellino, and Yvonne Connolly Martin, Approaches to Three-Dimensional Quantitative Structure-Activity Relationships. 

B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 127-182. Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure-Activity Relationships. G. Greco, E. Novellino, and Y. C. Martin, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 183-240. Approaches to Three-Dimensional Quantitative Structure-Activity Relationships. 

Greco G, Novellino E, Martin YC. Approaches to three-dimensional quantitative structure-activity relationships. Lipkowitz KB, Boyd DB, eds. Reviews in Computational Chemistry. Vol. 11. New York Wiley, 1997 183-240. 

Greco G, E Novellino and Y C Martin 1997 Approaches to Three-dimensional Quantitative Structure-Activity Relationships In Lipkowitz K B and D B Boyd (Editors) Reviews in Computational Chemistry Volume 11. New York, VCH Publishers, pp. 183-240... 

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