Compare #470 — BiometalDB

{"N": 3}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 1}

#2 c1ccc(N(c2ccccc2)c2ccc([N]3[Ru+2][CH]3c3ccc4ccccc4n3)cc2)cc1 0.001

#3 C(=Nc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc2c[cH]3->[Ru+2]<-[cH]3cc2n1 0.000

#4 C1=Nc2ccc(N(c3ccccc3)c3cccc[cH]3->[Ru+2]3<-[cH]4c1nc1ccccc1[cH]->34)cc2 0.000

#5 C1=Nc2ccc(N(c3ccccc3)c3ccc[cH](->[Ru+2]4<-[cH]5c1nc1ccccc1[cH]->45)c3)cc2 0.000

#6 C(=Nc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1nc2cc[cH]3->[Ru+2]4<-[cH]1[cH]->4c2c3 0.000

#7 C1=Nc2ccc(N(c3ccccc3)c3cccc[cH]3->[Ru+2]3<-[cH]4ccc5nc1ccc5[cH]->34)cc2 0.000

#8 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc(N(c4ccccc4)c4ccc(N=Cc5ccc6ccccc6n5)cc4)c[c... 0.000

#9 C(=Nc1ccc2N(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34)c1ccc2ccccc2n1 0.000

#10 C1=Nc2ccc(N(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5cccc6nc1ccc65)<-[cH]34)cc2 0.000

#11 C1=Nc2ccc(N(c3ccccc3)c3ccccc3)[cH]3->[Ru+2](<-[cH]4cccc5ccc1nc54)<-[cH]23 0.000

#12 C(=Nc1ccc(N2c3ccc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)c3)cc1)c1ccc2ccccc2n1 0.000

#13 C1=Nc2ccc(N(c3ccccc3)c3cc[cH](->[Ru+2]4<-[cH]5ccc6ccc1nc6[cH]->45)cc3)cc2 0.000

#14 C1=Nc2ccc(N(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]5cccc6nc1ccc65)<-[cH]4c3)cc2 0.000

#15 C1=Nc2ccc(N(c3ccccc3)c3ccccc3)[cH](->[Ru+2]3<-[cH]4ccc5nc1ccc5[cH]->34)c2 0.000

#16 C1=Nc2ccc(N(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5ccc6nc1ccc6c5)<-[cH]34)cc2 0.000

#17 C(=Nc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1nc2c3ccc[cH]2->[Ru+2]2<-[cH]1[cH]->23 0.000

#18 C(=Nc1ccc2N(c3ccccc3)c3ccc[cH](->[Ru+2]4<-[cH]1[cH]->42)c3)c1ccc2ccccc2n1 0.000

#19 C1=Nc2ccc(N(c3ccccc3)c3ccccc3)c[cH]2->[Ru+2]2<-[cH]3cc4ccc1nc4c[cH]->23 0.000

#20 C1=Nc2ccc(N(c3ccccc3)c3ccccc3)[cH]3->[Ru+2](<-[cH]4ccc5nc1ccc5c4)<-[cH]23 0.000

#21 C1=Nc2ccc(N(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5ccc6ccc1nc6c5)<-[cH]34)cc2 0.000

#22 C1=Nc2ccc(N(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]5ccc6nc1ccc6c5)<-[cH]4c3)cc2 0.000

#23 C1=C[CH]2[CH]3C(=C1)N(c1ccc(N=Cc4ccc5ccccc5n4)cc1)C1=C[CH]4[CH](C=C1)[Ru+2]423 0.000

#24 C1=C[CH]2[CH]3C(=C1)N(c1ccc(N=Cc4ccc5ccccc5n4)cc1)C1=CC=C[CH]4[CH]1[Ru+2]243 0.000

#25 C1=Nc2ccc(N(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5cc1nc1ccccc15)<-[cH]34)cc2 0.000

#26 C1=Nc2ccc(N(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]5ccc6ccc1nc6c5)<-[cH]4c3)cc2 0.000

#27 C1=Nc2ccc(N(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]5cc1nc1ccccc15)<-[cH]4c3)cc2 0.000

#28 C1=Nc2ccc(N(c3ccccc3)c3ccccc3)[cH]3->[Ru+2](<-[cH]4cc1nc1ccccc14)<-[cH]23 0.000

#29 C(=Nc1ccc(N(c2ccccc2)c2ccccc2)cc1)c1nc2cc[cH]3->[Ru+2]4<-[cH]1cc2[cH]->43 0.000

#30 C1=Nc2ccc(N(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]5cc6ccccc6nc51)<-[cH]4c3)cc2 0.000

#31 [Ru+2]<-[cH]1cc2ccccc2nc1C=Nc1ccc(N(c2ccccc2)c2ccccc2)cc1 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: C:6(eta)