Compare #4852 — BiometalDB

{"N": 5}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 1}

#2 CCCCN1C(=N\c2ccccc2)/C(=[N](->[Ru+2])/c2ccccc2)c2ccccc21 0.214

#3 CCCCN1C(=N\C2=CC=C[CH]3[Ru+2][CH]23)/C(=N/c2ccccc2)c2ccccc21 0.000

#4 CCCCN1C(=N\c2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)/C(=N/c2ccccc2)c2ccccc21 0.000

#5 CCCCN1C2=C3C(=N\c4ccccc4)/C1=N/C1=C[CH]4[CH](C=C1)[Ru+2]41[CH](C=C2)[CH]31 0.000

#6 CCCCN1C(=N\c2ccccc2)/C(=N/c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]-... 0.000

#7 CCCCN1C2=C3C(=NC4=CC=C[CH]5[CH]4[Ru+2]54[CH](C=C2)[CH]34)/C1=N/c1ccccc1 0.000

#8 CCCCN1C(=N\c2ccccc2)/C(=N/c2ccccc2)c2cc[cH](->[Ru+2])cc21 0.000

#9 CCCCN1C(=N\c2ccccc2)/C(=N/c2ccc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c2)c2... 0.000

#10 CCCCN1C(=N\c2ccccc2)/C(=N/c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->... 0.000

#11 CCCCN1C(=N\c2ccccc2)/C(=N/c2ccccc2)c2c[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]... 0.000

#12 CCCCN1/C2=N\c3cccc[cH]3->[Ru+2]3<-[cH]4ccc(c1[cH]->34)\C2=N/c1ccccc1 0.000

#13 CCCCN1/C2=N\c3ccc[cH](->[Ru+2]4<-[cH]5ccc(c1[cH]->45)\C2=N/c1ccccc1)c3 0.000

#14 CCCCN1/C2=N\c3ccc[cH]4->[Ru+2](<-[cH]5cccc1c5\C2=N/c1ccccc1)<-[cH]34 0.000

#15 CCCCN1C(=N\c2ccccc2)/C(=N/c2ccc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]23)c2cc... 0.000

#16 CCCCN1C(=N\c2ccccc2)/C2=N/c3cc[cH]4->[Ru+2](<-[cH]5ccc2c1c5)<-[cH]4c3 0.000

#17 CCCCN1C(=N\c2ccccc2)/C(=N/c2ccc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]23)c2cc... 0.000

#18 CCCCN1C(=N\c2ccc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]23)/C(=N/c2ccccc2)c2cc... 0.000

#19 CCCCN1/C2=N\c3cccc[cH]3->[Ru+2]3<-[cH]4cc(c1c[cH]->34)\C2=N/c1ccccc1 0.000

#20 CCCCN1C(=N\c2ccccc2)/C2=N/c3cccc[cH]3->[Ru+2]3<-[cH]4cc2c1c[cH]->34 0.000

#21 CCCCN1/C2=N\c3cc[cH](->[Ru+2]4<-[cH]5ccc1c([cH]->45)\C2=N/c1ccccc1)cc3 0.000

#22 CCCCN1C(=N\c2ccccc2)/C2=N/c3cc[cH](->[Ru+2]4<-[cH]5ccc1c2[cH]->45)cc3 0.000

#23 CCCCN1C2=N\c3ccc[cH](->[Ru+2]4<-[cH]5cccc(\N=C\2c2ccccc21)[cH]->45)c3 0.000

#24 CCCCN1C2=N\c3cc[cH](->[Ru+2]4<-[cH]5ccc(\N=C\2c2ccccc21)c[cH]->45)cc3 0.000

#25 CCCCN1/C2=N\c3cc[cH](->[Ru+2]4<-[cH]5cc(c1c[cH]->45)\C2=N/c1ccccc1)cc3 0.000

#26 CCCCN1/C2=N\c3ccc[cH]4->[Ru+2](<-[cH]5ccc(c1c5)\C2=N/c1ccccc1)<-[cH]34 0.000

#27 CCCCN1C2=N\c3ccc[cH]4->[Ru+2](<-[cH]5ccc(\N=C\2c2ccccc21)cc5)<-[cH]34 0.000

#28 CCCCN1C(=N\c2ccccc2)/C2=N/c3ccc[cH]4->[Ru+2](<-[cH]5ccc1c2c5)<-[cH]34 0.000

#29 CCCCN1/C2=N\c3ccc[cH]4->[Ru+2](<-[cH]5ccc1c(c5)\C2=N/c1ccccc1)<-[cH]34 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 3}