Structure-activity relationships receptor mapping

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. 

Talele, T. T. and Kulkami, V. M. (1999) Three-dimensional quantitative structure-activity relationship (QSAR) and receptor mapping of cytochrome P-450(14 alpha DM) inhibiting azole antifungal agents.. /. Chem. Inf. Comput. Sci. 39, 204-210. 

Flg 2 (a) Hypothetical receptor map of the active site of prostaglandin cyclooxygenase, showing points of binding or reactivity with the enzyme substrate, arachidonic acid (b) The anti-inflammatory aryl-acetlc acids - here, Indomethacln - which inhibit this enzyme, can fit the same receptor map in a way which explains their structure-activity relationships (from Ref 13 with permission) ... 

The characteristics of one of the antibodies in the structure-activity relationships of binding haloperidol analogs was quite close to what is accepted as a reasonable pharmacophore map for the dopamine receptor ... 

Motoc, R. A. Dammkoehler, and G. R. Marshall, in Mathematical and Computational Concepts in Chemistry. N. Trinajstic, Ed., Ellis Horwood, Chichester 1986, pp. 222-257. Three-Dimensional Structure-Activity Relationships and Biological Receptor Mapping. 

Fig. 24.5 The receptor map contains six positions for receptor contact. The map has been constructed on the basis of interaction field calculations as well as experimental structure-activity relationship data. Positions A, B, C, D and F depict hydrophobic contacts, position E is an ionic interaction.

Early attempts to map the properties of an unknown receptor (or any other ligand binding site) started from qualitative structure-activity relationships [878], from MO calculations of preferred conformations of ligands [879] and from the interpretation of multiparameter Hansch equations (e.g. Figure 48) [28]. 

Fuss SH, Korsching SI (2001) Odorant feature detection activity mapping of structure response relationships in the zebrafish olfactory bulb. J Neurosci 21 8396-8407 Gloriam DE, Bjarnadottir TK, Yan YL, Postlethwait JH, Schioth HB, Fredriksson R (2005) The repertoire of trace amine G-protein-coupled receptors large expansion in zebrafish. Mol Phylogenet Evol 35 470-482... 

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