Three-dimensional quantitative structure activity relationships conformation

Caron, G., Ermondi, G. Influence of conformation on GRIND-based three-dimensional quantitative structure-activity relationship (3D-QSAR). J. Med. Chem. 2007. ASAP Article 10.1021/jm0704651... 

KARMA is an interactive computer assisted drug design tool that incorporates quantitative structure-activity relationships (QSAR), conformational analysis, and three-dimensional graphics. It represents a novel approach to receptor mapping analysis when the x-ray structure of the receptor site is not known, karma utilizes real time interactive three-dimensional color computer graphics combined with numerical computations and symbolic manipulation techniques from the field of artificial intelligence. 

Many different approaches to QSAR have been developed since Hansch s seminal work. As briefly discussed above, the major differences between these methods can be analyzed from two viewpoints (1) the types of structural parameters that are used to characterize molecular identities, starting from different representation of molecules, from simple chemical formulas to three-dimensional conformations and (2) the mathematical procedure that is employed to obtain the quantitative relationship between these structural parameters and biological activity. 

A complementary virtual selection or design exercise based on specific compound class SAR knowledge uses three-dimensional conformation of molecules and spatial requirements Mathematical relationships linking chemical structure and pharmacological activity in a quantitative manner for a series of compounds. 

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