Compare #643 — BiometalDB

{"S": 3, "N": 3, "P": 1, "O": 1}

Ground Truth

0.000

Single-lig

0.312

Sequential

+0.312

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"P": 1}

#2 [Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.939

#3 COc1cc(/C=C/C2=CC(/C=C/c3ccc(O)c(OC)c3)=[O]->[Ru+][O]2)ccc1O 0.852

#4 C1C[S]2->[Ru+2]3<-[S]1CC[S]->3CC2 0.321

#5 COc1cc(/C=C/C(=O)/C=C(/C=C/c2ccc(O)c(OC)c2)[O][Ru+])ccc1O 0.167

#6 C1C[S]2->[Ru+2]<-[S](CCS1)CC2 0.041

#7 COc1cc(/C=C/C(=O)C=C(/C=C/c2ccc(O)c(OC)c2)[O][Ru+])ccc1O 0.038

#8 [Ru+2]<-[S]1CCSCCSCC1 0.017

#9 C1N2C[N]34->[Ru+2]<-[P](C2)(CN1C3)C4 0.008

#10 [Ru+2]<-[N]12CN3CN(CP(C3)C1)C2 0.007

#11 C1P2C[N]34->[Ru+2]5<-[N]1(C3)C[N]->5(C2)C4 0.002

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

#13 COc1cc(/C=C/C(=O)C=C([O-])[CH]2[Ru+2][CH]2c2ccc(O)c(OC)c2)ccc1O 0.000

#14 COc1cc(/C=C/C([O-])=C[C]2(/C=C/c3ccc(O)c(OC)c3)[O][Ru+2]2)ccc1O 0.000

#15 COc1cc(/C=C/C(=O)C=C([O-])/C=C/c2ccc([OH]->[Ru+2])c(OC)c2)ccc1O 0.000

#16 COc1cc(/C=C/C(=O)[CH](->[Ru+2])=C([O-])/C=C/c2ccc(O)c(OC)c2)ccc1O 0.000

#17 COc1cc2/C=C/C(=O)C=C([O-])/C=C/c3ccc(O)c(OC)[cH]3->[Ru+2]3<-[cH]2[cH]->3c1O 0.000

#18 COc1cc2/C=C/C([O-])=CC(=O)/C=C/c3ccc(O)c(OC)[cH]3->[Ru+2]3<-[cH]2[cH]->3c1O 0.000

#19 COc1cc2/C=C/C([O-])=CC(=O)/C=C/c3cc(OC)c(O)[cH]4->[Ru+2](<-[cH]2cc1O)<-[cH]34 0.000

#20 COc1cc(/C=[CH](->[Ru+2])/C(=O)C=C([O-])/C=C/c2ccc(O)c(OC)c2)ccc1O 0.000

#21 COc1cc2/C=C/C(=O)C=C([O-])/C=C/c3cc(OC)c(O)[cH]4->[Ru+2](<-[cH]2cc1O)<-[cH]34 0.000

#22 COc1cc2/C=C/C([O-])=CC(=O)/C=C/c3cc(OC)c(O)[cH]4->[Ru+2](<-[cH](c2)c1O)<-[cH]34 0.000

#23 COc1cc(/C=[CH](->[Ru+2])/C([O-])=CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 0.000

#24 COc1cc2/C=C/C(=O)C=C([O-])/C=C/c3cc(OC)c(O)[cH]4->[Ru+2](<-[cH](c2)c1O)<-[cH]34 0.000

#25 COc1cc(/C=C/C(=O)C=C([O-])/C=C/c2cc(OC)c(O)c[cH]2->[Ru+2])ccc1O 0.000

#26 COc1cc(/C=C/C(=O)C=C([O-])/C=C/c2ccc(O)c(OC)[cH]2->[Ru+2])ccc1O 0.000

#27 COc1cc(/C=C/C(=O)C=C([O-])/C=C/c2cc(OC)c(O)[cH](->[Ru+2])c2)ccc1O 0.000

#28 COc1cc(/C=C/C([O-])=CC(=O)/C=C/c2cc(OC)c(O)[cH](->[Ru+2])c2)ccc1O 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"S": 9, "P": 2, "O": 2}