AutoGPA An Automated 3D-QSAR Method Based on Pharmacophore Alignment and Grid Potential Analysis英文文献资料.docVIP

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AutoGPA An Automated 3D-QSAR Method Based on Pharmacophore Alignment and Grid Potential Analysis英文文献资料.doc

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AutoGPA An Automated 3D-QSAR Method Based on Pharmacophore Alignment and Grid Potential Analysis英文文献资料

HindawiPublishingCorporation InternationalJournalofMedicinalChemistry Volume2012,ArticleID498931,9pages doi:10.1155/2012/498931 ResearchArticle AutoGPA:AnAutomated3D-QSARMethodBasedon PharmacophoreAlignmentandGridPotentialAnalysis NaoyukiAsakawa, SeiichiKobayashi, JunichiGoto, andNoriakiHirayama 1 1 1 2 1 ScienceandTechnologySystemsDivision,ComputationalScienceDepartment,RyokaSystemsInc.,1-28-38Shinkawa, Chuo-ku,Tokyo104-0033,Japan 2 BasicMedicalScienceandMolecularMedicine,TokaiUniversitySchoolofMedicine,143Shimokasuya,Isehara, Kanagawa259-1143,Japan CorrespondenceshouldbeaddressedtoNoriakiHirayama,hirayama@is.icc.u-tokai.ac.jp Received25September2012;Accepted30October2012 AcademicEditor:ArmandoRossello Copyright?2012NaoyukiAsakawaetal. This is an open access article distributed under the Creative Commons Attribution License,whichpermitsunrestricteduse,distribution,andreproductioninanymedium,providedtheoriginalworkisproperly cited. 3D-QSARapproachhasbeenwidelyappliedandproventobeusefulinthecasewherenoreliablecrystalstructureofthecomplex betweenabiologicallyactivemoleculeandthereceptorisavailable.Atthesametime,however,italsohashighlightedthesensitivity ofthisapproach.Themainrequirementofthetraditional3D-QSARmethodisthatmoleculesshouldbecorrectlyoverlaidinwhat isassumedtobethebioactiveconformation.Identifyinganactiveconformationofa?exiblemoleculeistechnicallydi?cult.It hasbeenabottleneckintheapplicationofthe3D-QSARmethod.Wehavedevelopeda3D-QSARsoftwarenamedAutoGPA especiallybasedonanautomaticpharmacophorealignmentmethodinordertoovercomethisproblemwhichhasdiscouraged generalmedicinalchemistsfromapplyingthe3D-QSARmethodstotheir“real-world”problems.ApplicationsofAutoGPAto threeinhibitor-receptorsystemshavedemonstratedthatwithoutanypriorinformationaboutthethree-dimensionalstructureof thebioactiveconformationsAutoGPAcanautomaticallygeneratereliable3D-QSARmodels.Inthispaper,theconceptofAutoGPA andtheapplicationres