Compare #573 — BiometalDB

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

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 261 candidates

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

#2 COc1cccc(C2[O][Ru+]<-[N]=2/N=C/c2ccc3c(c2)Cc2ccccc2-3)c1 0.188

#3 COc1cccc(/C([O-])=N/N=C/C2=C[C]34[CH]5[c]67->[Ru+]538<-[c]6(cccc7)[C]48C=C2)c1 0.001

#4 COc1cccc(/C([O-])=[N]2->[Ru+2]<-[N]\2=C/c2ccc3c(c2)Cc2ccccc2-3)c1 0.000

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

#6 COc1cccc(/C([O-])=N/N=C/c2cc3c([cH]4->[Ru+2]<-[cH]24)-c2ccccc2C3)c1 0.000

#7 COc1cccc(/C([O-])=N/N=C/c2ccc3c(c2)CC2=C3[CH]3[CH]4[CH]5[CH]2[Ru+2]354)c1 0.000

#8 COc1cc(/C([O-])=N/N=C/c2ccc3c(c2)Cc2ccccc2-3)[cH]2->[Ru+2]<-[cH]2c1 0.000

#9 COc1cc(/C([O-])=N/N=C/c2ccc3c(c2)Cc2ccccc2-3)cc[cH]1->[Ru+2] 0.000

#10 COc1cc(/C([O-])=N/N=C/c2ccc3c(c2)Cc2ccccc2-3)cc[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)... 0.000

#11 COc1cccc(/C([O-])=N/N=C/c2cc3c([cH](->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45)c2)-c... 0.000

#12 COc1cccc(/C([O-])=N/N=C/c2ccc3c(c2)Cc2c-3cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<... 0.000

#13 COc1cc(/C([O-])=N/N=C/c2ccc3c(c2)Cc2ccccc2-3)c[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C... 0.000

#14 COc1cccc(/C([O-])=N/N=C/c2ccc3c([cH]2->[Ru+2])Cc2ccccc2-3)c1 0.000

#15 COc1cccc(/C([O-])=N/N=C/c2ccc3c([cH]2->[Ru+2]2<-[cH]4c(C)ccc(C(C)C)[cH]->24)Cc2c... 0.000

#16 COc1cc2/C([O-])=N/N=C/c3ccc4c(c3)Cc3cc[cH]5->[Ru+2](<-[cH]1cc2)<-[cH]5c3-4 0.000

#17 COc1cc(/C([O-])=N/N=C/c2ccc3c(c2)Cc2ccccc2-3)c[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)... 0.000

#18 COc1cccc(/C([O-])=N/N=C/c2cc3c4[cH](->[Ru+2]5<-[cH]6ccc-4c([cH]->56)C3)c2)c1 0.000

#19 COc1cccc(/C([O-])=N/N=C/c2ccc3c4[cH]2->[Ru+2]2<-[cH]5ccc(c-3[cH]->25)C4)c1 0.000

#20 COc1cccc(/C([O-])=N/N=C/c2ccc3c4[cH]2->[Ru+2]2<-[cH]5ccc-3c([cH]->25)C4)c1 0.000

#21 COc1cc2/C([O-])=N/N=C/c3ccc4c(c3)Cc3ccc[cH](->[Ru+2]5<-[cH](c2)[cH]->51)c3-4 0.000

#22 COc1cc2/C([O-])=N/N=C/c3cc4c([cH](->[Ru+2]5<-[cH](c2)[cH]->51)c3)-c1ccccc1C4 0.000

#23 COc1cc(/C([O-])=N/N=C/c2ccc3c(c2)Cc2ccccc2-3)c[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3... 0.000

#24 COc1cccc(/C([O-])=N/N=C/c2ccc3c(c2)Cc2ccccc2-3)[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)... 0.000

#25 COc1cccc(/C([O-])=N/N=C/c2cc3c(c[cH]2->[Ru+2]2<-[cH]4c(C)ccc(C(C)C)[cH]->24)-c2c... 0.000

#26 COc1cc(/C([O-])=N/N=C/c2ccc3c(c2)Cc2ccccc2-3)[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C... 0.000

#27 COc1cc[cH]2->[Ru+2]3<-[cH]4ccc5c([cH]->34)Cc3cc(/C=N/N=C(\[O-])c2c1)ccc3-5 0.000

#28 COc1cc2/C([O-])=N/N=C/c3ccc4c(c3)Cc3c[cH](->[Ru+2]5<-[cH](c1)[cH]->52)ccc3-4 0.000

#29 COc1cc2/C([O-])=N/N=C/c3cc4c(c[cH]3->[Ru+2]3<-[cH](c2)[cH]->31)-c1ccccc1C4 0.000

#30 COc1cc2/C([O-])=N/N=C/c3cc4c(c[cH]3->[Ru+2]3<-[cH](c1)[cH]->32)-c1ccccc1C4 0.000

Sequential multi-lig (v2) — 261 candidates

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