Compare #471 — BiometalDB

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

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"O": 1}

#2 [Ru+2]<-[O-]c1ccccc1C=Nc1ccc(-n2c3ccccc3c3ccccc32)cc1 0.000

#3 C1=Nc2ccc(-n3c4ccccc4c4c[cH](->[Ru+][O]c5ccccc51)ccc43)cc2 0.000

#4 [O-]c1c[cH]2->[Ru+2]<-[cH]2cc1C=Nc1ccc(-n2c3ccccc3c3ccccc32)cc1 0.000

#5 [O-]c1ccccc1C=Nc1ccc(-n2c3ccccc3c3c[cH]4->[Ru+]5<-[cH](c32)[cH]->54)cc1 0.000

#6 [O-]c1ccccc1C=Nc1ccc(-n2c3ccccc3c3c2[cH]2->[Ru+2]45<-[cH]3[cH]->4[cH]->52)cc1 0.000

#7 [O-]C1=C2C=C[CH]3[CH]1[Ru+2]31[CH]3C=Cc4c(n(c5ccccc45)-c4ccc(cc4)N=C2)[CH]31 0.000

#8 [O-]C1=C2C=C[CH]3[CH]1[Ru+2]31[CH]3C=Cc4c(c5ccccc5n4-c4ccc(cc4)N=C2)[CH]31 0.000

#9 [O-]C1=C(C=Nc2ccc(-n3c4ccccc4c4ccccc43)cc2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#10 [O-]c1ccccc1C=Nc1ccc(-n2c3c4ccc[cH]3->[Ru+2]3<-[cH]5ccc4c2[cH]->35)cc1 0.000

#11 [O-]c1cc[cH]2->[Ru+2]3<-[cH]4cccc5c4c4ccccc4n5-c4ccc(N=Cc1[cH]->32)cc4 0.000

#12 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc([O-])c(C=Nc4ccc(-n5c6ccccc6c6ccccc65)cc4)[... 0.000

#13 [O-]c1c[cH]2->[Ru+2]3<-[cH]4cccc5c4c4ccccc4n5-c4ccc(N=Cc1c[cH]->32)cc4 0.000

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(C=Nc4ccc(-n5c6ccccc6c6ccccc65)cc4)c([O-])c... 0.000

#15 [O-]c1c[cH]2->[Ru+2]3<-[cH]4ccc5c6ccccc6n(-c6ccc(N=Cc1cc2)cc6)c5[cH]->34 0.000

#16 [O-]c1c[cH]2->[Ru+2]3<-[cH]4cccc5c6ccccc6n(-c6ccc(N=Cc1c[cH]->32)cc6)c54 0.000

#17 [O-]c1c2C=Nc3ccc(-n4c5ccccc5c5cc[cH](->[Ru+2]6<-[cH](cc2)[cH]->61)cc54)cc3 0.000

#18 [O-]c1ccccc1C=Nc1ccc(-n2c3c[cH]4->[Ru+2]5<-[cH]6cccc(c3c[cH]->54)c62)cc1 0.000

#19 [O-]c1ccccc1C=Nc1ccc2-n3c4ccccc4c4c3cc[cH]3->[Ru+2](<-[cH]2c1)<-[cH]43 0.000

#20 [O-]c1cc[cH]2->[Ru+2]3<-[cH]4ccc5c(c6ccccc6n5-c5ccc(N=Cc1c2)cc5)[cH]->34 0.000

#21 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c4ccccc4n(-c4ccc(N=Cc5ccccc5[O-])cc4)c3[c... 0.000

#22 [O-]c1ccccc1C=Nc1ccc(-n2c3c[cH]4->[Ru+2]5<-[cH]6ccc(c3cc4)c2[cH]->56)cc1 0.000

#23 [O-]c1ccccc1C=Nc1ccc(-n2c3cc[cH]4->[Ru+2]5<-[cH]6ccc(c3c4)c2[cH]->56)cc1 0.000

#24 [O-]c1ccc[cH]2->[Ru+2]3<-[cH]4cc5c6ccccc6n(-c6ccc(N=Cc12)cc6)c5c[cH]->34 0.000

#25 [O-]c1cc[cH]2->[Ru+2]3<-[cH]4ccc5c(c4)c4ccccc4n5-c4ccc(N=Cc1[cH]->32)cc4 0.000

#26 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc([O-])c(C=Nc3ccc(-n4c5ccccc5c5ccccc54)cc3)c... 0.000

#27 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3c4ccccc4n(-c4ccc(N=Cc5ccccc5[O-])cc4)c3c[c... 0.000

#28 [O-]c1cc[cH]2->[Ru+2]3<-[cH]4cc5c6ccccc6n(-c6ccc(N=Cc1c2)cc6)c5c[cH]->34 0.000

#29 [O-]c1ccccc1C=Nc1ccc(-n2c3ccccc3c3ccccc32)c[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 252 candidates