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1、DMDFastForward.PublishedonDecember1,2006asDOI:10.1124/dmd.106.013185DMDFastForward.PublishedonDecember1,2006asdoi:10.1124/dmd.106.013185Thisarticlehasnotbeencopyeditedandformatted.Thefinalversionmaydifferfromthisversion.DMD#13185CLASSIFICATIONOFMETABOLITESWI
2、THKERNELPARTIALLEASTSQUARES(K-PLS)Downloadedfrom1MarkJ.EmbrechtsandSeanEkinsdmd.aspetjournals.orgDepartmentofDecisionSciencesandEngineeringSystems,RensselaerPolytechnicInstitute,CII5217,NY12180,USA(M.J.E.)andGeneGo,Inc.,500RenaissanceDrive,Suite106,StJoseph,
3、MI49085andDepartmentofPharmaceuticalSciences,UniversityatASPETJournalsonAugust20,2018ofMaryland,20PennStreet,Baltimore,MD21201,USA(S.E.)1Copyright2006bytheAmericanSocietyforPharmacologyandExperimentalTherapeutics.DMDFastForward.PublishedonDecember1,2006asDOI
4、:10.1124/dmd.106.013185Thisarticlehasnotbeencopyeditedandformatted.Thefinalversionmaydifferfromthisversion.DMD#13185Runningtitle:MetabolitePredictionCorrespondingAuthor:SeanEkinsM.Sc.,Ph.D,D.Sc.ACTLLC,601RunnymedeAve,Jenkintown,PA19046Phone269-930-0974Fax215
5、-481-0159DownloadedfromEmailekinssean@yahoo.com,sekins@arnoldllc.comdmd.aspetjournals.orgTextpages:10Tables:1Figures:1atASPETJournalsonAugust20,2018References:16WordsinAbstract:250WordsinIntroduction:490WordsinDiscussion:483Abbreviations:K-PLS,Kernel-partial
6、leastsquares;QSAR,quantitativestructureactivityrelationship2DMDFastForward.PublishedonDecember1,2006asDOI:10.1124/dmd.106.013185Thisarticlehasnotbeencopyeditedandformatted.Thefinalversionmaydifferfromthisversion.DMD#13185AbstractNumerousexperimentalandcomput
7、ationalapproacheshavebeendevelopedtopredicthumandrugmetabolism.Asdatabasesofhumandrugmetabolisminformationarewidelyavailablethesecanbeusedtotraincomputationalalgorithmsandgeneratepredictiveapproaches.Inturnthesemaybeusedtoassistintheidentificationofpossiblem
8、etabolitesfromalargenumberofmoleculesindrugdiscoverybasedonmolecularstructurealone.InthecurrentstudywehaveusedacommerciallyavailabledatabaseDownloadedfromTM(MetaDrug)andextractedafractionofthehu
