Compare #571 — BiometalDB

{"O": 1, "N": 2}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 1}

#2 [O-]/C(c1ccccc1)=[N](->[Ru+2])\N=C\c1ccc2c(c1)Cc1ccccc1-2 0.001

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

#4 [O-]/C(=N\N=C\c1ccc2c(c1)CC1=C2C=C[CH]2[Ru+2][CH]12)c1ccccc1 0.000

#5 [O-]/C(=N\N=C\c1ccc2c(c1)Cc1c-2[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42)c1ccccc1 0.000

#6 [O-]/C(=N\N=C\c1ccc2c(c1)Cc1ccccc1-2)C1=C[CH]2[Ru+2][CH]2C=C1 0.000

#7 [O-]/C(=N\N=C\c1ccc2c(c1)Cc1c[cH]3->[Ru+2]<-[cH]3cc1-2)c1ccccc1 0.000

#8 [O-]/C(=N\N=C\c1ccc2c(c1)Cc1ccccc1-2)c1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#9 [O-]/C1=N\N=C\c2ccc3c(c2)CC2=C3C=C[CH]3[CH]2[Ru+2]32[CH]3C=CC1=C[CH]32 0.000

#10 [O-]/C(=N\N=C\c1ccc2c(c1)Cc1ccccc1-2)c1cc[cH](->[Ru+2])cc1 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c3Cc3cc(/C=N/N=C(\[O-])c5ccccc5)ccc3-4)<-... 0.000

#12 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c([cH]->12)Cc1cc(/C=N/N=C(\[O-])c2ccccc2)... 0.000

#13 [O-]/C(=N\N=C\c1cc2c(c[cH]1->[Ru+2])-c1ccccc1C2)c1ccccc1 0.000

#14 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c([cH]->12)-c1ccc(/C=N/N=C(\[O-])c2ccccc2... 0.000

#15 [O-]/C(=N\N=C\c1cc2c3[cH](->[Ru+2]4<-[cH]5ccc-3c([cH]->45)C2)c1)c1ccccc1 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc(/C([O-])=N/N=C/c4ccc5c(c4)Cc4ccccc4-5)c[cH... 0.000

#17 [O-]/C(=N\N=C\c1ccc2c3[cH]1->[Ru+2]1<-[cH]4ccc-2c([cH]->14)C3)c1ccccc1 0.000

#18 [O-]/C(=N\N=C\c1cc2c3[cH]4->[Ru+2](<-[cH]5cccc-3c5C2)<-[cH]14)c1ccccc1 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(c3)-c3ccc(/C=N/N=C(\[O-])c5ccccc5)cc3C4)... 0.000

#20 [O-]/C(=N\N=C\c1cc2c3[cH]4->[Ru+2](<-[cH]5cccc(c5-3)C2)<-[cH]14)c1ccccc1 0.000

#21 [O-]/C1=N\N=C\c2ccc3c(c2)Cc2c[cH]4->[Ru+2](<-[cH]5ccc1cc5)<-[cH]4cc2-3 0.000

#22 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc4c(cc3/C=N/N=C(\[O-])c3ccccc3)Cc3ccccc3-4)<-... 0.000

#23 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cccc(/C([O-])=N/N=C/c3ccc4c(c3)Cc3ccccc3-4)[c... 0.000

#24 [O-]/C1=N\N=C\c2ccc3c(c2)Cc2c-3cc[cH]3->[Ru+2](<-[cH]4ccccc41)<-[cH]23 0.000

#25 [O-]/C(=N\N=C\c1cc2c3c[cH]1->[Ru+2]1<-[cH]4ccc-3c([cH]->14)C2)c1ccccc1 0.000

#26 [O-]/C1=N\N=C\c2ccc3c(c2)Cc2cc[cH](->[Ru+2]4<-[cH]5ccc1c[cH]->45)cc2-3 0.000

#27 [O-]/C1=N\N=C\c2ccc3c(c2)Cc2c[cH]4->[Ru+2](<-[cH]5ccccc51)<-[cH]4cc2-3 0.000

#28 [O-]/C(=N\N=C\c1cc2c3c[cH]1->[Ru+2]1<-[cH]4cc(c-3c[cH]->14)C2)c1ccccc1 0.000

#29 [O-]/C1=N\N=C\c2cc3c(c[cH]2->[Ru+2]2<-[cH]4cccc1[cH]->24)-c1ccccc1C3 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"O": 1, "N": 1}