Compare #58 — BiometalDB

{"S": 2, "O": 2, "N": 3}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 305 candidates

Pred: {"N": 2}

#2 c1ccc2-c3[nH]c4ccccc4[n]3->[Ru+2]<-[NH2]c2c1 0.993

#2 c1ccc2-c3[nH]c4ccccc4[n]3->[Ru+2]<-[NH2]c2c1 0.990

#3 Nc1ccccc1-c1[nH]c2ccccc2[n]1->[Ru+2] 0.014

#3 Nc1ccccc1-c1[nH]c2ccccc2[n]1->[Ru+2] 0.040

#4 Nc1ccccc1-c1nc2c([nH]1)C=C[CH]1[Ru+2][CH]21 0.000

#4 Nc1c2-c3[nH]c4ccccc4[n]3->[Ru+2]3<-[cH](cc2)[cH]->31 0.010

#5 Nc1ccccc1-c1nc2c([nH]1)[CH]1[Ru+2][CH]1C=C2 0.000

#5 [Ru+2]<-[NH2]c1ccccc1-c1nc2ccccc2[nH]1 0.010

#6 Nc1c(-c2nc3ccccc3[nH]2)cc[cH]2->[Ru+2]<-[cH]12 0.000

#6 Nc1cc[cH]2->[Ru+2]3<-[cH]2c1-c1[nH]c2ccccc2[n]->31 0.000

#7 Nc1c[cH]2->[Ru+2]<-[cH]2cc1-c1nc2ccccc2[nH]1 0.000

#7 Nc1ccccc1-c1nc2c([nH]1)C=C[CH]1[Ru+2][CH]21 0.000

#8 Nc1ccccc1-c1nc2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)[nH]1 0.000

#8 Nc1ccccc1-c1nc2c([nH]1)[CH]1[Ru+2][CH]1C=C2 0.000

#9 Nc1c(-c2nc3ccccc3[nH]2)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#9 Nc1c(-c2nc3ccccc3[nH]2)cc[cH]2->[Ru+2]<-[cH]12 0.000

#10 Nc1ccccc1-c1nc2c[cH]3->[Ru+2]<-[cH]3cc2[nH]1 0.000

#10 Nc1ccccc1-c1[nH]c2c3cc[cH]4->[Ru+2](<-[cH]24)<-[n]13 0.000

#11 Nc1c[cH]2->[Ru+]3<-[cH](c1-c1nc4ccccc4[nH]1)[cH]->32 0.000

#11 Nc1ccccc1-c1nc2c(cc[cH]3->[Ru+2]<-[cH]23)[nH]1 0.000

#12 NC1=C2C=C[CH]3[CH]1[Ru+2]31[CH]3C=Cc4[nH]c2nc4[CH]31 0.000

#12 Nc1c[cH]2->[Ru+2]3<-[cH]2cc1-c1[nH]c2ccccc2[n]->31 0.000

#13 Nc1c2-c3nc4c(ccc[cH]4->[Ru+2]4<-[cH](cc2)[cH]->41)[nH]3 0.000

#13 Nc1ccccc1-c1[nH]c2c[cH]3->[Ru+2]4<-[cH]3cc2[n]->41 0.000

#14 Nc1c2-c3nc4cc[cH]5->[Ru+2](<-[cH]1ccc2)<-[cH]5c4[nH]3 0.000

#14 NC1=C(c2nc3ccccc3[nH]2)C=C[CH]2[Ru+2][CH]12 0.000

#15 Nc1c2-c3nc4ccc[cH](->[Ru+2]5<-[cH](cc2)[cH]->51)c4[nH]3 0.000

#15 NC1=C(c2nc3ccccc3[nH]2)[CH]2[Ru+2][CH]2C=C1 0.000

#16 Nc1ccc[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c12)nc5[cH]->34 0.000

#16 Nc1ccccc1-c1nc2cc[cH]3->[Ru+2]<-[cH]3c2[nH]1 0.000

#17 Nc1c2-c3nc4c[cH]5->[Ru+2](<-[cH]1ccc2)<-[cH]5cc4[nH]3 0.000

#17 Nc1ccccc1-c1nc2c[cH]3->[Ru+]4<-[cH](c2[nH]1)[cH]->43 0.000

#18 Nc1cc[cH]2->[Ru+2]3<-[cH]4cccc5[nH]c(-c1[cH]->32)nc54 0.000

#18 Nc1c[cH]2->[Ru+2]<-[cH]2cc1-c1nc2ccccc2[nH]1 0.000

#19 Nc1c2-c3nc4c[cH](->[Ru+2]5<-[cH](cc2)[cH]->51)ccc4[nH]3 0.000

#19 Nc1c(-c2nc3ccccc3[nH]2)c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#20 Nc1cc[cH]2->[Ru+2]3<-[cH]4cccc5nc(-c1[cH]->32)[nH]c54 0.000

#20 Nc1cc[cH]2->[Ru+2]<-[cH]2c1-c1nc2ccccc2[nH]1 0.000

#21 Nc1c[cH]2->[Ru+2]3<-[cH]4ccc5nc(-c1c[cH]->32)[nH]c5c4 0.000

#21 Nc1ccccc1-c1nc2c(c[cH]3->[Ru+]4<-[cH]2[cH]->43)[nH]1 0.000

#22 Nc1cc[cH]2->[Ru+2]3<-[cH]4ccc5nc(-c1[cH]->32)[nH]c5c4 0.000

#22 Nc1ccccc1-c1nc2c[cH]3->[Ru+2]<-[cH]3cc2[nH]1 0.000

#23 Nc1ccc[cH]2->[Ru+2]3<-[cH]4cc5nc(-c12)[nH]c5c[cH]->34 0.000

#23 Nc1c[cH]2->[Ru+]3<-[cH](c1-c1nc4ccccc4[nH]1)[cH]->32 0.000

#24 Nc1c(-c2nc3ccccc3[nH]2)ccc[cH]1->[Ru+2] 0.000

#24 Nc1ccccc1-c1nc2c([nH]1)[cH]1->[Ru+2]34<-[cH]2[cH]->3[cH]->41 0.000

#25 Nc1c[cH]2->[Ru+2]3<-[cH]4cc5nc(-c1cc2)[nH]c5c[cH]->34 0.000

#25 Nc1ccccc1-c1nc2c([nH]1)[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#26 Nc1cc[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c1[cH]->32)nc5c4 0.000

#26 Nc1c(-c2nc3ccccc3[nH]2)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#27 Nc1cc[cH]2->[Ru+2]3<-[cH]4cc5nc(-c1c2)[nH]c5c[cH]->34 0.000

#27 NC1=C2C=C[CH]3[CH]1[Ru+2]31[CH]3C=Cc4[nH]c2nc4[CH]31 0.000

#28 Nc1ccccc1-c1nc2c[cH](->[Ru+2])ccc2[nH]1 0.000

#28 NC1=C(c2nc3ccccc3[nH]2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#29 NC1=C2C=C[CH]3[CH]1[Ru+2]31[CH]3C=Cc4nc2[nH]c4[CH]31 0.000

#30 Nc1c2-c3nc4c(ccc[cH]4->[Ru+2]4<-[cH](cc2)[cH]->41)[nH]3 0.000

#31 Nc1c2-c3nc4cc[cH]5->[Ru+2](<-[cH]1ccc2)<-[cH]5c4[nH]3 0.000

#32 Nc1c2-c3nc4c(cc[cH]5->[Ru+2](<-[cH]1ccc2)<-[cH]45)[nH]3 0.000

#33 Nc1c2-c3nc4ccc[cH](->[Ru+2]5<-[cH](cc2)[cH]->51)c4[nH]3 0.000

#34 NC1=C2c3nc4c([nH]3)C=C[CH]3[CH]4[Ru+2]34[CH](C=C1)[CH]24 0.000

#35 Nc1c2-c3nc4cc[cH](->[Ru+2]5<-[cH](cc2)[cH]->51)cc4[nH]3 0.000

#36 NC1=C2c3nc4c([nH]3)[CH]3[CH](C=C4)[Ru+2]34[CH](C=C1)[CH]24 0.000

#37 Nc1ccc[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c12)nc5[cH]->34 0.000

#38 Nc1ccc[cH]2->[Ru+2]3<-[cH]4ccc5nc(-c12)[nH]c5[cH]->34 0.000

#39 Nc1c2-c3nc4c[cH]5->[Ru+2](<-[cH]1ccc2)<-[cH]5cc4[nH]3 0.000

#40 Nc1cc[cH]2->[Ru+2]3<-[cH]4cccc5[nH]c(-c1[cH]->32)nc54 0.000

#41 Nc1c[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c1cc2)nc5[cH]->34 0.000

#42 Nc1c[cH]2->[Ru+2]3<-[cH]4cccc5[nH]c(-c1c[cH]->32)nc54 0.000

#43 Nc1c[cH]2->[Ru+2]3<-[cH]4ccc5nc(-c1cc2)[nH]c5[cH]->34 0.000

#44 Nc1c2-c3nc4c[cH](->[Ru+2]5<-[cH](cc2)[cH]->51)ccc4[nH]3 0.000

#45 Nc1ccccc1-c1nc2c(ccc[cH]2->[Ru+2])[nH]1 0.000

#46 Nc1cc[cH]2->[Ru+2]3<-[cH]4cccc5nc(-c1[cH]->32)[nH]c54 0.000

#47 Nc1c[cH]2->[Ru+2]3<-[cH]4cccc5nc(-c1c[cH]->32)[nH]c54 0.000

#48 Nc1cc[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c1c2)nc5[cH]->34 0.000

#49 Nc1c[cH]2->[Ru+2]3<-[cH]4ccc5nc(-c1c[cH]->32)[nH]c5c4 0.000

#50 Nc1cc[cH]2->[Ru+2]3<-[cH]4ccc5nc(-c1[cH]->32)[nH]c5c4 0.000

#51 Nc1cc[cH]2->[Ru+2]3<-[cH]4ccc5nc(-c1c2)[nH]c5[cH]->34 0.000

#52 Nc1ccc[cH]2->[Ru+2]3<-[cH]4cc5nc(-c12)[nH]c5c[cH]->34 0.000

#53 Nc1c(-c2nc3ccccc3[nH]2)ccc[cH]1->[Ru+2] 0.000

#54 Nc1c[cH]2->[Ru+2]3<-[cH]4cc5nc(-c1cc2)[nH]c5c[cH]->34 0.000

#55 Nc1ccccc1-c1nc2cc[cH](->[Ru+2])cc2[nH]1 0.000

#56 Nc1c[cH](->[Ru+2])ccc1-c1nc2ccccc2[nH]1 0.000

#57 Nc1ccccc1-c1nc2ccc[cH](->[Ru+2])c2[nH]1 0.000

#58 Nc1c[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c1c[cH]->32)nc5c4 0.000

#59 Nc1cc[cH]2->[Ru+2]3<-[cH]4ccc5[nH]c(-c1[cH]->32)nc5c4 0.000

#60 Nc1cc[cH]2->[Ru+2]3<-[cH]4cc5nc(-c1c2)[nH]c5c[cH]->34 0.000

#61 Nc1cc[cH](->[Ru+2])cc1-c1nc2ccccc2[nH]1 0.000

#62 Nc1ccc[cH](->[Ru+2])c1-c1nc2ccccc2[nH]1 0.000

#63 Nc1ccccc1-c1nc2c[cH](->[Ru+2])ccc2[nH]1 0.000

Sequential multi-lig (v2) — 305 candidates

Pred: {"O": 3, "S": 2}