Genetically Evolved Receptor Models GERM

Before a GERM analysis, the compounds are superimposed by methods of the user s choice. Then, the program uniformly places a few dozen aliphatic carbon atom probes on a sphere that encloses the union van der Waals surface of the molecules. Next, the program moves each probe inward along a radius vector to 0.1-1.0 A out from the position at which the probe experiences the maximum steric attraction. These positions of probe atoms are kept fixed during the construction of the QSAR model. 

The Walters group reports that it typically takes many generations, but not much computer time, to produce a population of 3D-QSAR models with a good correlation between the observed and predicted aaivity. The results can be displayed graphically to show favorable and unfavorable points of interaaion. 

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Walters, D.E. (1998). Genetically Evolved Receptor Models (GERM) as a 3D QSAR Tool. In 3D QSAR in Drug Design - Vol. 3 (Kubinyi, H., Folkers, G. and Martin, Y.C., eds.), Kluwer/ ESCOM, Dordrecht (The Netherlands), pp. 159-166. 

Another quantitative sweetener model was developed by Walters and Hinds using genetically evolved receptor models (GERM). The process for GERM development is as follows ... 

CoMFA = comparative molecular field analysis EP = electrostatic potential GERM = genetically evolved receptor models SAR = structure-activity relationship. 

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