Compare #41 — BiometalDB

{"O": 1, "N": 5}

Ground Truth

0.200

Single-lig

0.385

Sequential

+0.185

Δ Sequential

Single-ligand (v1) — 336 candidates

Pred: {"N": 3}

#2 O=[N+]([O-])c1ccccc1-c1[nH]c2c3ccc[n]4->[Ru+2]5<-[n]6cccc(c6c34)c2[n]->51 0.239

#2 O=[N+]([O-])c1ccccc1-c1nc2c3ccc[n]4->[Ru+2]<-[n]5cccc(c2[nH]1)c5c34 0.820

#3 O=[N+]([O-])c1ccccc1-c1[nH]c2c3cccnc3c3ncccc3c2[n]1->[Ru+2] 0.008

#3 O=[N+]([O-])c1ccccc1-c1[nH]c2c3ccc[n]4->[Ru+2]5<-[n]6cccc(c6c34)c2[n]->51 0.190

#4 O=[N+]([O-])c1ccccc1-c1[nH]c2c3ccc[n]4->[Ru+2]5(<-[n]6ccccc6-c6ccccn6)<-[n]6cccc... 0.004

#4 O=[N+]([O-])c1ccccc1-c1[nH]c2c3ccc[n]4->[Ru+2]<-[n]1c2c1cccnc1c34 0.030

#5 O=[N+]([O-])c1ccccc1-c1[nH]c2c3cccnc3c3ncccc3c2[n]1->[Ru+2]1(<-[n]2ccccc2-c2cccc... 0.003

#5 O=[N+]([O-])c1ccccc1-c1[nH]c2c3cccnc3c3c4ccc[n]3->[Ru+2]<-[n]1c42 0.030

#6 O=[N+]1[O][Ru+]<-[n]2cccc3c4[nH]c(-c5ccccc51)nc4c1cccnc1c32 0.000

#6 O=[N+]([O-])c1ccccc1-c1[nH]c2c3cccnc3c3ncccc3c2[n]1->[Ru+2] 0.020

#7 c1ccc([N+]2[O][Ru+]<-[O]=2)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1 0.000

#7 O=[N+]([O-])c1ccccc1-c1nc2c3cccnc3c3c(ccc[n]3->[Ru+2])c2[nH]1 0.010

#8 O=[N+]1[O][Ru+]<-[n]2cccc3c4nc(-c5ccccc51)[nH]c4c1cccnc1c32 0.000

#8 O=[N+]1[O][Ru+]2<-[n]3cccc4c5nc(-c6ccccc61)[nH]c5c1ccc[n]->2c1c43 0.000

#9 O=[N+]([O-])c1ccccc1-c1nc2c([nH]1)c1ccc[n]3->[Ru+2]4<-[cH]5cnc(c2[cH]->45)c13 0.000

#9 O=[N+]([O-])c1ccccc1-c1nc2c3ccc[n](->[Ru+2])c3c3ncccc3c2[nH]1 0.000

#10 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

#10 O=[N+]1[O][Ru+]2<-[n]3cccc4c5[nH]c(-c6ccccc61)[n]->2c5c1cccnc1c43 0.000

#11 O=[N+]([O-])c1ccccc1-c1nc2c3cccnc3c3nc[cH]4->[Ru+2]<-[cH]4c3c2[nH]1 0.000

#11 O=[N+]1[O][Ru+]2<-[n]3cccc4c3c3ncccc3c3[nH]c(-c5ccccc51)[n]->2c43 0.000

#12 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]2c1-c1nc2c4cccnc4c4c(ccc[n]->34)c2[nH]1 0.000

#12 O=[N+]1[O][Ru+]<-[n]2c(-c3ccccc31)[nH]c1c3cccnc3c3ncccc3c12 0.000

#13 O=[N+]([O][Ru+]<-[n]1ccccc1-c1ccccn1)c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#13 O=[N+]([O][Ru+])c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#14 c1cc[n]2->[Ru+2]3<-[cH]4cnc(-c2c1)c[cH]->34 0.000

#14 O=[N+]1[O][Ru+]<-[n]2cccc3c4[nH]c(-c5ccccc51)nc4c1cccnc1c32 0.000

#15 O=[N+]([O-])c1c[cH]2->[Ru+]3<-[cH](c1-c1nc4c5cccnc5c5ncccc5c4[nH]1)[cH]->32 0.000

#15 c1ccc([N+]2[O][Ru+]<-[O]=2)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1 0.000

#16 O=[N+]([O-])c1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]-... 0.000

#16 O=[N+]1[O][Ru+]<-[n]2cccc3c4nc(-c5ccccc51)[nH]c4c1cccnc1c32 0.000

#17 O=[N+]([O-])c1ccccc1-c1nc2c3ccc[n](->[Ru+2](<-[n]4ccccc4-c4ccccn4)<-[n]4ccccc4-c... 0.000

#17 O=[N+]([O-]->[Ru+2])c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#18 [Ru+2]<-[cH]1cccnc1-c1ccccn1 0.000

#18 O=[N+]([O-])c1ccccc1-c1nc2c([nH]1)c1c(c3ncccc32)N=C[CH]2[Ru+2][CH]12 0.000

#19 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c1c2)[nH]c6c5[cH]->34 0.000

#19 O=[N+]([O-])c1ccccc1-c1[nH]c2c3cccnc3c3nc[cH]4->[Ru+2]5<-[cH]4c3c2[n]->51 0.000

#20 c1cnc2-c3ncc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#20 O=[N+]([O-])c1ccccc1-c1[nH]c2c3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n]1c2c1cccnc14 0.000

#21 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6nc(-c1[cH]->32)[nH]c6c54 0.000

#21 O=[N+]([O-])c1ccccc1-c1nc2c3c(c4ncccc4c2[nH]1)N=C[CH]1[Ru+2][CH]31 0.000

#22 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c1c2)nc6c5[cH]->34 0.000

#22 O=[N+]([O-])C1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)[CH]2[Ru+2][CH]2C=C1 0.000

#23 O=[N+]([O-])c1c[cH](->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)ccc1-c1nc2c3cccnc3c3... 0.000

#23 O=[N+]([O-])c1ccccc1-c1nc2c([nH]1)c1ccc[n]3->[Ru+2]4<-[cH]5cnc(c2[cH]->45)c13 0.000

#24 O=[N+]([O-])c1ccccc1-c1nc2c3cccnc3c3nc[cH]4->[Ru+2](<-[cH]5cccnc5-c5ccccn5)<-[cH... 0.000

#24 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]2c1-c1[nH]c2c4cccnc4c4ncccc4c2[n]->31 0.000

#25 O=[N+]([O-])c1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc[cH]1->[Ru+2]1<-[cH]2ccnc(-c3cc... 0.000

#25 O=[N+]([O-])c1c[cH]2->[Ru+2]3<-[cH]2cc1-c1[nH]c2c4cccnc4c4ncccc4c2[n]->31 0.000

#26 O=[N+]([O-])c1cc[cH]2->[Ru+2](<-[cH]3ccc(-c4ccccn4)nc3)<-[cH]2c1-c1nc2c3cccnc3c3... 0.000

#26 O=[N+]([O-])c1ccccc1-c1nc2c3ccc[n]4->[Ru+2]5<-[cH]6cnc(c(c2[nH]1)[cH]->56)c34 0.000

#27 c1ccc(-c2c[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)ccn2)nc1 0.000

#27 O=[N+]([O-])c1c[cH]2->[Ru+2]3<-[cH]2cc1-c1nc2c4cccnc4c4c(ccc[n]->34)c2[nH]1 0.000

#28 O=[N+]([O-])c1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc[cH]2->[Ru+2](<-[cH]3ccnc(-c4ccc... 0.000

#28 O=[N+]([O-])c1c2-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH](cc2)[cH]->51)c4[nH]3 0.000

#29 O=[N+]([O-])c1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc[cH]2->[Ru+2](<-[cH]3cccnc3-c3cc... 0.000

#29 O=[N+]([O-])c1c2-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]3<-[cH](cc2)[cH]->31 0.000

#30 O=[N+]([O-])c1ccccc1-c1nc2c([nH]1)c1cccnc1c1nc[cH]3->[Ru+2](<-[cH]4cccnc4-c4cccc... 0.000

#30 O=[N+]([O-])C1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)C=C[CH]2[Ru+2][CH]12 0.000

#31 O=[N+]([O-])c1ccccc1-c1nc2c3cccnc3c3nc[cH]4->[Ru+2]<-[cH]4c3c2[nH]1 0.000

#32 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]2c1-c1nc2c4cccnc4c4c(ccc[n]->34)c2[nH]1 0.000

#33 [O-][N+](=[O]->[Ru+2])c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#34 O=[N+]([O-])c1c[cH]2->[Ru+2]<-[cH]2cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#35 O=[N+]([O-])c1c[cH]2->[Ru+2]3<-[cH]2cc1-c1nc2c4ccc[n]->3c4c3ncccc3c2[nH]1 0.000

#36 O=[N+]([O-])c1ccccc1-c1nc2c([nH]1)c1cccnc1c1nc[cH]3->[Ru+2]<-[cH]3c12 0.000

#37 O=[N+]([O-])c1c2-c3nc4c5ccc[n](->[Ru+2]6<-[cH](cc2)[cH]->61)c5c1ncccc1c4[nH]3 0.000

#38 O=[N+]([O-])c1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc[cH]2->[Ru+2]<-[cH]12 0.000

#39 O=[N+]([O-])c1cc[cH]2->[Ru+2]<-[cH]2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#40 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]2c1-c1nc2c4ccc[n]->3c4c3ncccc3c2[nH]1 0.000

#41 O=[N+]([O-])c1c[cH]2->[Ru+]3<-[cH](c1-c1nc4c5cccnc5c5ncccc5c4[nH]1)[cH]->32 0.000

#42 O=[N+]([O-])c1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#43 O=[N+]([O-])c1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]-... 0.000

#44 O=[N+]([O-])c1c[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c1cc2)[nH]c6c5[cH]->34 0.000

#45 O=[N+]([O-])c1ccccc1-c1nc2c([nH]1)c1c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c25)<-[cH]14 0.000

#46 O=[N+]([O-])C1=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#47 O=[N+]([O-])c1c2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]1ccc2)<-[cH]6c5c4[nH]3 0.000

#48 O=[N+]([O-])c1ccc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c12)[nH]c6c5[cH]->34 0.000

#49 O=[N+]([O-])c1ccccc1-c1nc2c3c[cH]4->[Ru+2]5<-[cH]6cnc(c3nc4)c(c2[nH]1)[cH]->56 0.000

#50 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(-c1c2)[nH]c6c5[cH]->34 0.000

#51 O=[N+]([O-])c1c[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c1cc2)nc6c5[cH]->34 0.000

#52 O=[N+]([O-])c1ccccc1-c1nc2c([nH]1)c1c3ncc[cH]1->[Ru+2]1<-[cH]4cnc3c2[cH]->14 0.000

#53 O=[N+]([O-])c1c[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6nc(-c1c[cH]->32)[nH]c6c54 0.000

#54 O=[N+]([O-])c1c2-c3nc4c5cccnc5c5ncc[cH](->[Ru+2]6<-[cH](cc2)[cH]->61)c5c4[nH]3 0.000

#55 O=[N+]([O-])c1c[cH](->[Ru+2])ccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#56 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6nc(-c1[cH]->32)[nH]c6c54 0.000

#57 O=[N+]([O-])c1c[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6[nH]c(-c1c[cH]->32)nc6c54 0.000

#58 O=[N+]([O-])c1c2-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH](cc2)[cH]->51)c34 0.000

#59 O=[N+]([O-])c1c2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]1ccc2)<-[cH]5c34 0.000

#60 O=[N+]([O-])c1ccccc1-c1nc2c([nH]1)c1c[cH]3->[Ru+2]4<-[cH]5cnc(c1nc3)c2[cH]->45 0.000

#61 O=[N+]([O-])c1ccc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c12)nc6c5[cH]->34 0.000

#62 O=[N+]([O-])c1ccccc1-c1nc2c3c[cH](->[Ru+2])cnc3c3ncccc3c2[nH]1 0.000

#63 O=[N+]([O-])c1c[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4[nH]c(-c1c[cH]->32)nc4c1cccnc15 0.000

#64 O=[N+]([O-])c1c2-c3nc4c5cccnc5c5nc[cH](->[Ru+2]6<-[cH](cc2)[cH]->61)cc5c4[nH]3 0.000

#65 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(-c1c2)nc6c5[cH]->34 0.000

#66 O=[N+]([O-])c1c[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4nc(-c1c[cH]->32)[nH]c4c1cccnc15 0.000

#67 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]4ccnc5c6ncccc6c6[nH]c(-c1[cH]->32)nc6c54 0.000

#68 O=[N+]([O-])c1c2-c3nc4c5c[cH](->[Ru+2]6<-[cH](cc2)[cH]->61)cnc5c1ncccc1c4[nH]3 0.000

#69 O=[N+]([O-])c1ccccc1-c1nc2c3cccnc3c3nc[cH](->[Ru+2])cc3c2[nH]1 0.000

#70 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4[nH]c(-c1[cH]->32)nc4c1cccnc15 0.000

#71 O=[N+]([O-])c1cc[cH]2->[Ru+2]3<-[cH]4cnc5c(c4)c4nc(-c1[cH]->32)[nH]c4c1cccnc15 0.000

#72 O=[N+]([O-])c1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc[cH]1->[Ru+2] 0.000

#73 O=[N+]([O-])c1ccccc1-c1nc2c3cccnc3c3ncc[cH](->[Ru+2])c3c2[nH]1 0.000

#74 O=[N+]([O-])c1cc[cH](->[Ru+2])cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#75 O=[N+]([O-])c1ccc[cH](->[Ru+2])c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#76 O=[N+]([O-])c1ccccc1-c1nc2c([nH]1)c1cccnc1c1ncc[cH](->[Ru+2])c12 0.000

Sequential multi-lig (v2) — 336 candidates

Pred: {"N": 12}