Compare #569 — BiometalDB

{"N": 4, "P": 1, "O": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"P": 1}

#2 [Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.992

#3 [Ru+2]<-[N]12CN3CN(CP(C3)C1)C2 0.005

#4 C1P2C[N]34->[Ru+2]5<-[N]1(C3)C[N]->5(C2)C4 0.005

#5 Cc1c([O][Ru+])c(=S)ccn1Cc1ccccc1 0.004

#6 Cc1c2[O][Ru+]<-[cH](cn1Cc1ccccc1)c2=S 0.000

#7 Cc1c2[O][Ru+]<-[cH]3ccccc3Cn1ccc2=S 0.000

#8 Cc1ccc(C(C)C)[cH](->[Ru+][O]c2c(C)n(Cc3ccccc3)ccc2=S)c1 0.000

#9 C1N2C[N]34->[Ru+2]<-[N](C2)(CP1C3)C4 0.000

#10 Cc1c2[O][Ru+]<-[cH]3cccc(Cn1ccc2=S)c3 0.000

#11 Cc1c2[O][Ru+]<-[cH]3ccc(Cn1ccc2=S)cc3 0.000

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

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

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cn(Cc4ccccc4)c(C)c([O-])c3=S)<-[cH]12 0.000

#15 Cc1c([O-])c(=S)ccn1Cc1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#16 Cc1c([O-])c(=S)ccn1Cc1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#17 Cc1c([O-])c(=S)ccn1Cc1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#18 Cc1c([O-])c(=S)ccn1CC1=C[CH]2[Ru+2][CH]2C=C1 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccccc3Cn3ccc(=S)c([O-])c3C)<-[cH]12 0.000

#20 Cc1c([O-])c(=S)[cH]2->[Ru+2]3<-[cH]4cccc(Cn1c2)[cH]->34 0.000

#21 Cc1c([O-])c(=S)[cH]2->[Ru+2]3<-[cH]4ccc(Cn1c2)c[cH]->34 0.000

#22 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cccc(Cn4ccc(=S)c([O-])c4C)[cH]->23)c1 0.000

#23 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc(Cn4ccc(=S)c([O-])c4C)c[cH]->23)c1 0.000

#24 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cccc(Cn3ccc(=S)c([O-])c3C)[cH]->12 0.000

#25 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc(Cn4ccc(=S)c([O-])c4C)c3)<-[cH]12 0.000

#26 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc(Cn3ccc(=S)c([O-])c3C)c[cH]->12 0.000

#27 Cc1c([O-])c(=S)ccn1Cc1cccc[cH]1->[Ru+2] 0.000

#28 Cc1c([O-])c(=S)ccn1Cc1ccc[cH](->[Ru+2])c1 0.000

#29 Cc1c([O-])c(=S)ccn1Cc1cc[cH](->[Ru+2])cc1 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"P": 3, "O": 2, "S": 2}