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3D Molecular Design

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33DMolecularDesignSearchingforActiveConformersinQSAROVANESG.MEKENYANandGILMAND.VEITH3.1.INTRODUCTIONItisdifficulttoestimatehowlongdrawingsofchemicalstructureshavebeenapartofscience.Evenso,itisclearthatgraphicalrepresentationofchemicalsastwo-dimensional(2D)structureshasdeephistoricalroots.Priorto1874whenvan’tHoffandLeBelfound2Ddrawingsinadequatetoexplainsomechemicalproperties,thisrepresentationofstructurewastheprimarylanguageofchemistsfordescribingchemicalsandtheirattributes.2Drepresentations,ormoleculartopology,haveim-mensevalueineducationandresearcheventhoughtheportrayalsarenowknowntobenaive.NotonlyarethequantitativemodelsthatarebasedontopologyimportanttoQSAR,butalsotheapplicationofgraphtheorytomoleculartopologyusinghigh-speedcomputingstillprovidesoneofthemoreefficientapproachesforstoring,sorting,andretrievingchemicalinformation.MentionoftradenamesorspecificproductsorapproachesdoesnotconstituteinanywayanendorsementorofficialopiniononthepartoftheU.S.EnvironmentalProtectionAgency.OVANESG.MEKENYAN•DepartmentofPhysicalChemistry,BourgasUniversity“AsZlatarov”8010Bourgas,Bulgaria;andLakeSuperiorResearchInstitute,UniversityofWisconsin-Superior,Superior,Wisconsin54880.GILMAND.VEITH•NationalHealthandEnvironmentalEffectsResearchLaboratory,U.S.EnvironmentalProtectionAgency,ResearchTrianglePark,NorthCarolina27711.FromChemicalTopologytoThree-DimensionalGeometry,editedbyBalaban.PlenumPress,NewYork,199743

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