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1、Work ReportReporter : Qian ZhangSupervisor: Tingjun HouBackgroundReceptorLigandDocking MethodReRank MethodClusterBest StructuresMDBoth ProteinsZDOCKAIMOptimize StructureGet StructuresResultsTrain SetTest Set+Zdock Benchmark 2 + 3 (total 124 complexs)Unbound ReceptorUnbound LigandZDOCK10000 structure

2、sResults10000 structuresI_RMSD = 5L_RMSD = 10andHitsAmong 124 complexs, 95 of them contain hits in their corresponding 10000 structuresTrain: 63 complexsTest: 32 complexsRandomlyResultsEnergy Terms: Elec_attr, Elec_repu, Resi_pair, Vdw_attr, Vdw_repu, Dist ResultsResultsGA_cnGA_cn-distGA_presiGA-vdw

3、r-distResults The intercorrelations of one complex (2I25, paerson) R package: corrgramResults The intercorrelations of one complex (2I25, spearman)R package: heatmapResultsTrain (63)TOP1000TOP500TOP100TOP50TOP10ScoreDFIRE57493725111FIREDOCK5551402897ZRANK53513325145SPIDER5047322790dDOCK55533928126Te

4、st (32)TOP1000TOP500TOP100TOP50TOP10ScoreDFIRE2926181641FIREDOCK29261917710ZRANK2927181463SPIDER2826201233dDOCK2824201333ResultsResultsTrain (63)TOP1000TOP500TOP100TOP50TOP10ScoreDFIRE0.130240.0520.0109296780.00442749E-04-2FIREDOCK0.092890.0460.0137046290.008325357E-04-3ZRANK0.093360.0490.0092159040

5、.004244740.002-4SPIDER0.082490.0450.0060540850.003972055E-04-5dDOCK0.12760.0750.0229857610.012610440.0020Random0.10.050.010.0050.0010Test (32)TOP1000TOP500TOP100TOP50TOP10ScoreDFIRE0.0957120.050799720.0096280.005148850.000740088-3FIREDOCK0.0830220.0377333430.011170.007057160.002349673-2ZRANK0.108730

6、.0577897830.012720.006811620.0036624470SPIDER0.1120490.0724859490.0094370.004826550.000598367-3dDOCK0.0928820.0410963190.0104080.005011010.000619854-3Random0.10.050.010.0050.0010ResultsTotal (95)TOP1000TOP500TOP100TOP50TOP10ScoreDFIRE86755541151FIREDOCK84775945167ZRANK82785139206SPIDER78735239120dDO

7、CK83775941153Total (95)TOP1000TOP500TOP100TOP50TOP10ScoreDFIRE0.1186120.05130.0104910.004670.000835121-2FIREDOCK0.0895630.0434430.0128510.0078980.001243545-2ZRANK0.0985360.0521820.0103960.0051090.00240738-1SPIDER0.0924440.0543970.0071940.004260.000517875-4dDOCK0.1159030.0638570.0187490.0100510.00149

8、20240Random0.10.050.010.0050.0010ConclusionsAccording to the Tables, dDock ranks 3 in the 5 methods, which is not a satisfying result. More terms should be included, such as entropy (being calculated) and residue cluster pair.Elec_attr, Elec_repu, Vdw_attr, Vdw_repu have a good correlation with each other, so some of them can be removed for accelaration.dDock is over-fit

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