Plot methods in quantitative structure–property studies

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1、ChemicalPhysicsLetters393(2004)327–330www.elsevier.com/locate/cplettPlotmethodsinquantitativestructure–propertystudiesa,*,1bLionelloPogliani,JesusV.deJulian-OrtizaDipartimentodiChimica,UniversitadellaCalabria,87030Rende,ItalybUnidaddeInvestigacionenDise~nodeFarmacosyCon

2、ectividadMolecular,DepartmentodeQuımicaFısica,FacultaddeFarmacia,Av.V.A.Estelless/n,46100BurjassotValencia,SpainReceived19May2004;infinalform17June2004AvailableonlineAbstractFivemodelcasesareanalyzedtounderlinetheimportanceandusefulnessofplotmethodsindetectingeitheranom

3、aliesorinconfirmingthequalityofamodel,which,normally,arenoteasilydetectedbytablesorbystatisticalparameters.PlotmethodsinQSARmodelstudiescanbeasimportantasspectroscopicmethodsinmanyexperimentalstudies.Ó2004ElsevierB.V.Allrightsreserved.1.Introductionationorresidualplot(i)ise

4、asytoread,(ii)iseveneasiertointerpret,(iii)givesanearly‘tactile’checkoftheRecentlytherehasbeenanewawakeninginstatisti-qualityofamodel,and(iv)showswherethemodelfailscalmethodsandanalysismainlycenteredonQSAR/andhowmuchitfails,betterthananystatistics.ItQSPR(QuantitativeStruct

5、ure–Activity/PropertyRela-wouldbeeasierforthereadabilityofanarticleifplotstionships)modelstudies[1–7].Actually,theseconsid-couldbegiventoconfirmandstrengthenthestatisticalerationsonstatisticshaveawiderapplicability,andresults,asplotscan,nearly,beconsideredasthe‘spec-concern

6、manyothertypesofmodelstudies.Acarefultra’ofamodel.Itisapitythatthisnotalwayshappens,readingofallthecitedworksunderlinetheimportanceandthereaderisoftenobligedtogothroughpapersofplotmethodsinsuchkindofstudies,ashasbeenburdenedwithtables,sometimeslongpages,ofexperi-recentlyem

7、phasized[8].Infact,manypapersdisplaythemental,calculated,andcalculatedresidualvalues,pluskeyinformation(i)throughtablesofexperimental–cal-thecorrespondingstatistics.InthisshortLetterwewillculatedseriesofvalues,whicharenoteasytoreadandaddressthisproblemwithsomeexamplestaken

8、from(ii)throughstatisticalparameters,whicharenotalwaysrecentQSAR/QSPRpapers,whereonlyalgo