Compare #272 — BiometalDB

{"N": 2}

Ground Truth

0.250

Single-lig

0.000

Sequential

-0.250

Δ Sequential

Single-ligand (v1) — 206 candidates

Pred: {"N": 2}

#2 CCCC(CCC)C(=O)Oc1ccc([N]2=CC=[N](->[Ru+2]<-2)c2ccc(OC(=O)C(CCC)CCC)cc2)cc1 0.995

#2 CCCC(CCC)C(=O)Oc1ccc([N]2=CC=[N](->[Ru+2]<-2)c2ccc(OC(=O)C(CCC)CCC)cc2)cc1 0.990

#2 CCCC(CCC)C(=O)Oc1ccc([N]2=CC=[N](c3ccc(OC(=O)C(CCC)CCC)cc3)->[Ru+2]<-23<-[cH]2c(... 0.250

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.302

#3 CCCC(CCC)C(=O)Oc1ccc([N]2[CH]3[CH]4[N](c5ccc(OC(=O)C(CCC)CCC)cc5)[Ru+2]342)cc1 0.000

#3 CCCC(CCC)C(=O)Oc1ccc([N]2=CC=[N](c3ccc(OC(=O)C(CCC)CCC)cc3)->[Ru+2]<-234567<-[cH... 0.180

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.103

#4 CCCC(CCC)C(=O)Oc1ccc(N=C[CH]2[Ru+2][N]2c2ccc(OC(=O)C(CCC)CCC)cc2)cc1 0.000

#4 CCCC(CCC)C(=O)Oc1ccc([N]2=CC=[N](c3ccc(OC(=O)C(CCC)CCC)cc3)->[Ru+2]<-2<-[cH]2cc(... 0.000

#5 CCCC(CCC)C(=O)Oc1ccc([N]2[CH]3[CH]4[N](c5ccc(OC(=O)C(CCC)CCC)cc5)[Ru+2]342)cc1 0.003

#5 CCCC(CCC)C(=O)Oc1ccc(N=CC=[N]2->[Ru+2]<-[O]=C(Oc3ccc2cc3)C(CCC)CCC)cc1 0.000

#5 CCCC(CCC)C(=O)Oc1ccc([N]2=CC=[N](c3ccc(OC(=O)C(CCC)CCC)cc3)->[Ru+2]<-2<-[cH]2cc(... 0.000

#6 CCCC(CCC)C(=O)Oc1ccc(N=C[CH]2[Ru+2][N]2c2ccc(OC(=O)C(CCC)CCC)cc2)cc1 0.000

#6 CCCC(CCC)C(=O)Oc1ccc([N]2=CC=Nc3ccc(OC(=[O]->[Ru+2]<-2)C(CCC)CCC)cc3)cc1 0.000

#7 CCCC(CCC)C(=O)Oc1ccc([N]2=CC=Nc3ccc(OC(=[O]->[Ru+2]<-2)C(CCC)CCC)cc3)cc1 0.000

#7 CCCC(CCC)C(=O)Oc1ccc(N=CC=Nc2ccc(OC(=[O]->[Ru+2])C(CCC)CCC)cc2)cc1 0.000

#8 CCCC(CCC)C(=O)Oc1ccc(N=CC=[N]2->[Ru+2]<-[O]=C(Oc3ccc2cc3)C(CCC)CCC)cc1 0.000

#8 CCCC(CCC)C(=O)Oc1ccc(N=CC=[N](->[Ru+2])c2ccc(OC(=O)C(CCC)CCC)cc2)cc1 0.000

#9 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#9 CCCC(CCC)C1Oc2ccc(N=CC=Nc3ccc(OC(=[O]->[Ru+2]<-[O]=1)C(CCC)CCC)cc3)cc2 0.000

#10 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#10 CCCC(CCC)C(=O)Oc1ccc(N=CC=Nc2ccc(OC(=O)C(CCC)CCC)[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#11 CCCC(CCC)C(=O)Oc1ccc(N=CC=Nc2ccc(OC(=[O]->[Ru+2])C(CCC)CCC)cc2)cc1 0.000

#11 CCCC(CCC)C(=O)Oc1ccc2N=CC=Nc3ccc(OC(=O)C(CCC)CCC)[cH]4->[Ru+2](<-[cH]2c1)<-[cH]3... 0.000

#12 CCCC(CCC)C(=O)Oc1ccc(N=CC=[N](->[Ru+2])c2ccc(OC(=O)C(CCC)CCC)cc2)cc1 0.000

#12 CCCC(CCC)C(=O)Oc1ccc2N=CC=Nc3ccc(OC(=O)C(CCC)CCC)[cH]4->[Ru+2](<-[cH]1c2)<-[cH]3... 0.000

#13 CCCC(CCC)C1Oc2ccc(N=CC=Nc3ccc(OC(=[O]->[Ru+2]<-[O]=1)C(CCC)CCC)cc3)cc2 0.000

#13 CCCC(CCC)C(=O)Oc1ccc(N=CC=Nc2ccc(OC(=O)C(CCC)CCC)c[cH]2->[Ru+2])cc1 0.000

#14 CCCC(CCC)C(=O)Oc1ccc(N=CC=Nc2ccc(OC(=O)C(CCC)CCC)[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#14 CCCC(CCC)C(=O)Oc1ccc(N=CC=Nc2ccc(OC(=O)C(CCC)CCC)[cH](->[Ru+2])c2)cc1 0.000

#15 CCCC(CCC)C(=O)Oc1ccc(N=CC=Nc2ccc(OC(=O)C(CCC)CCC)c[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C... 0.000

#16 CCCC(CCC)C(=O)Oc1ccc(N=CC=Nc2ccc(OC(=O)C(CCC)CCC)[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(... 0.000

#17 CCCC(CCC)C(=O)Oc1ccc(N=CC=Nc2ccc(OC(=O)C(CCC)CCC)[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C... 0.000

#18 CCCC(CCC)C(=O)Oc1ccc2N=CC=Nc3ccc(OC(=O)C(CCC)CCC)[cH]4->[Ru+2](<-[cH]2c1)<-[cH]3... 0.000

#19 CCCC(CCC)C(=O)Oc1ccc(N=CC=Nc2ccc(OC(=O)C(CCC)CCC)[cH]3->[Ru+2](<-[cH]4cc(C(C)C)c... 0.000

#20 CCCC(CCC)C(=O)Oc1ccc2N=CC=Nc3ccc(OC(=O)C(CCC)CCC)[cH]4->[Ru+2](<-[cH]1c2)<-[cH]3... 0.000

#21 CCCC(CCC)C(=O)Oc1ccc(N=CC=Nc2ccc(OC(=O)C(CCC)CCC)c[cH]2->[Ru+2])cc1 0.000

#22 CCCC(CCC)C(=O)Oc1ccc(N=CC=Nc2ccc(OC(=O)C(CCC)CCC)[cH](->[Ru+2])c2)cc1 0.000

Sequential multi-lig (v2) — 206 candidates

Pred: {"N": 4}