Genetically evolved receptor models: a computational approach to construction of receptor models.
Given the three-dimensional structure of a receptor site, there are several methods available for designing ligands to occupy the site; frequently, the three-dimensional structure of interesting receptors is not known, however. The GERM program uses a genetic algorithm to produce atomic-level models of receptor sites, based on a small set of known structure-activity relationships. The evolved models show a high correlation between calculated intermolecular energies and bioactivities; they also give reasonable predictions of bioactivity for compounds which were not included in model generation. Such models may serve as starting points for computational or human ligand design efforts.
Walters
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Department of Biological Chemistry, Finch University of Health Sciences, Chicago Medical School, Illinois 60064-3095.
Hinds
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D001218:Aspartame / Q000378:metabolism; D003198:Computer Simulation; D006146:Guanidines / Q000378:metabolism; D008958:Models, Molecular; D011956:Receptors, Cell Surface / Q000737:chemistry* / Q000235:genetics* / Q000378:metabolism; D012984:Software; D013329:Structure-Activity Relationship; D013816:Thermodynamics; D014508:Urea / Q000378:metabolism
D006146:Guanidines; D011956:Receptors, Cell Surface; D014508:Urea; D001218:Aspartame