芳香-杂环磺胺类碳酸酐酶Ⅱ抑制剂的活性定量预测.pdfVIP

CODENJYYHE6／ISSN1001-4160 and ComputersAppliedChemistry Insilico ofthe of predictioninhibitory aromatic／heterocyclic activity sulfonamidesinhibitorsofhumancarbonic II anhydrase Ren Aixia’andHu Xiaojing，ZhuJinyu，Yan Xiaoying ofChemicalResource ofPharmaceutical O．Box (StateKeyLaboratory Engineering，DepartmentEngineering，R53，Beijing ofChemical BeiSanHuanEast University Technology,15 Road，Beijing，100029，China) Abstract：Severalmodelsforthe ofthe125sulfonamideinhibitorsofhumancarbonic quantitative predictionofinhibitoryactivity anhydraseII(hCA were moleculeswere bv12selected2Dand3Dmolecular calculatedADRIANA．Code，The t1)enzymedeveloped．The represented descriptorsby也e dataset intoa setandatestset twodifierent arandom thebasisofaKohonen’s whole was methods：(1)byselection；and(2)on split training using the ofthesulfonamideinhibitorsofhCA11was amultilinear self-organizingmap(SOM)．Theninhibitoryactivity predictedusing regression(MLR) anda vector thetwoSVMmodels．forthe sets‘botllthecorrelationcoefficientsofO．92were analysissupportmachine(SVM)．For training obtained； forthetestsets．thecorrelationCOCfficientsofover0．90wereachieved．AlImodelsobtainedinthis couldbeusedtoforfurthervirtual study screening of ofhumancarbonic II． researchinhibitors anhydrase carbonic vectormachine anhydras