Compare #63 — BiometalDB

{"N": 6}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 305 candidates

Pred: {"N": 2}

#2 c1cc2ccc3ccc[n]4->[Ru+2]<-[n](c1)c2c34 0.704

#2 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2]<-[c-]32)cc1 0.690

#2 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2]4(<-[c-]32)<-[n]2cccc3ccc5ccc[n]->4c5c32)cc1 0.250

#3 C1=Nc2c(ccc3cccnc23)[CH]2[Ru+2][CH]12 0.001

#3 c1ccc(Cn2cc[n+]3-c4cccc[n]4->[Ru+2]<-[c-]23)cc1 0.200

#3 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2](<-[c-]32)<-[n]2cccc3ccc4cccnc4c32)cc1 0.020

#4 c1cnc2c3ncccc3[cH]3->[Ru+2]<-[cH]3c2c1 0.000

#4 [Ru+2]<-[c-]1n(Cc2ccccc2)cc[n+]1-c1ccccn1 0.030

#4 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2]45(<-[c-]32)<-[cH]2cnc3c(ccc6ccc[n]->4c63)[cH... 0.000

#5 c1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#5 c1ccc(-[n+]2ccn3C[c]45->[Ru+2]6789(<-[c-]32)<-[cH]([cH]->6[cH]->74)[cH]->8[cH]->... 0.000

#5 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2]45(<-[c-]32)<-[cH]2c3cccnc3c3c(ccc[n]->43)[cH... 0.000

#6 c1c[cH]2->[Ru+2]3<-[cH]4cnc5c(n1)c2ccc5[cH]->34 0.000

#6 [c-]1n2-c3cccc[n]3->[Ru+2]34567<-[cH]8[cH]->3[cH]->4[c]->5(C[n+]1cc2)[cH]->6[cH]... 0.000

#6 C1=Nc2c(ccc3cccnc23)[CH]2[CH]1[Ru+2]21<-[c-]2n(-c3cccc[n]->13)cc[n+]2Cc1ccccc1 0.000

#7 [c-]1n2-c3cccc[n]3->[Ru+2]34567<-[cH]8[cH]->3[cH]->4[c]->5(C[n+]1cc2)[cH]->6[cH]... 0.000

#7 [Ru+2]<-[n]1ccccc1-n1[c-][n+](Cc2ccccc2)cc1 0.000

#7 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2]4(<-[c-]32)<-[cH]2c3cccnc3c3ncccc3[cH]->42)cc... 0.000

#8 [Ru+2]<-[n]1ccccc1-n1[c-][n+](Cc2ccccc2)cc1 0.000

#8 [c-]1n(-c2ccccn2)cc[n+]1C[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->62 0.000

#8 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2]4(<-[c-]32)<-[cH]2cnc3c5ncccc5ccc3[cH]->42)cc... 0.000

#9 [c-]1n(-c2ccccn2)cc[n+]1C[c]12->[Ru+2]3456(<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->6... 0.000

#9 [c-]1n(-c2ccccn2)cc[n+]1Cc1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#9 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2]45(<-[c-]32)<-[cH]2ccnc3c6nc[cH]->4[cH]->5c6c... 0.000

#10 [c-]1n(-c2cccc[n]2->[Ru+2]<-[n]2cccc3ccc4cccnc4c32)cc[n+]1Cc1ccccc1 0.000

#10 [c-]1n2-c3cccc[n]3->[Ru+2]3<-[cH]4ccc(C[n+]1cc2)c[cH]->34 0.000

#10 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2]45(<-[c-]32)<-[cH]2cc3c(nc[cH]->4[cH]->53)c3n... 0.000

#11 [c-]1n(-c2ccccn2)cc[n+]1Cc1ccc[cH]2->[Ru+2]<-[cH]12 0.000

#11 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2]45(<-[c-]32)<-[cH]2cnc3c6ncccc6[cH]->4[cH]->5... 0.000

#12 [c-]1n(-c2c[cH]3->[Ru+2]<-[cH]3cn2)cc[n+]1Cc1ccccc1 0.000

#12 [c-]1n2-c3cccc[n]3->[Ru+2]3<-[cH]4cccc(C[n+]1cc2)[cH]->34 0.000

#12 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2]45(<-[c-]32)<-[cH]2cnc3c(ccc6c3nc[cH]->4[cH]-... 0.000

#13 [c-]1n(-c2ccccn2)cc[n+]1Cc1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#13 [c-]1n(-c2ncc[cH]3->[Ru+2]<-[cH]23)cc[n+]1Cc1ccccc1 0.000

#13 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2](<-[c-]32)<-[cH]2cc3cccnc3c3ncccc32)cc1 0.000

#14 [c-]1n(-c2cccc[n]2->[Ru+2]2<-[cH]3c4cccnc4c4ncccc4[cH]->23)cc[n+]1Cc1ccccc1 0.000

#14 [c-]1n(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)cc[n+]1Cc1ccccc1 0.000

#14 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2](<-[c-]32)<-[cH]2ccnc3c4ncccc4ccc32)cc1 0.000

#15 [c-]1n(-c2cccc[n]2->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)cc[n+]1Cc1ccccc1 0.000

#15 [c-]1n(-c2ccccn2)cc[n+]1Cc1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#15 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2](<-[c-]32)<-[cH]2cnc3c(ccc4cccnc43)c2)cc1 0.000

#16 [c-]1n2-c3cc[cH](->[Ru+2]4<-[cH]5cccc(C[n+]1cc2)[cH]->45)cn3 0.000

#16 [c-]1n(-c2c[cH]3->[Ru+2]<-[cH]3cn2)cc[n+]1Cc1ccccc1 0.000

#17 [c-]1n2-c3cc[cH](->[Ru+2]4<-[cH]5ccc(C[n+]1cc2)c[cH]->45)cn3 0.000

#17 [c-]1n(-c2ccccn2)cc[n+]1Cc1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#18 [c-]1n2-c3c[cH]4->[Ru+2](<-[cH]5cccc(C[n+]1cc2)c5)<-[cH]4cn3 0.000

#18 [c-]1n(-c2ccccn2)cc[n+]1Cc1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#19 [c-]1n(-c2ccccn2)cc[n+]1Cc1ccc[cH]2->[Ru+2](<-[cH]3cnc4c(ccc5cccnc54)c3)<-[cH]12 0.000

#19 [c-]1n(-c2ccccn2)cc[n+]1CC1=C[CH]2[Ru+2][CH]2C=C1 0.000

#20 [c-]1n(-c2ccccn2)cc[n+]1Cc1cc[cH](->[Ru+2]2<-[cH]3c4cccnc4c4ncccc4[cH]->23)cc1 0.000

#20 [c-]1n(-c2ccccn2)cc[n+]1CC1=CC=C[CH]2[Ru+2][CH]12 0.000

#21 [c-]1n2-c3c[cH]4->[Ru+2](<-[cH]5ccccc5C[n+]1cc2)<-[cH]4cn3 0.000

#21 [c-]1n(C2=C[CH]3[Ru+2][CH]3C=N2)cc[n+]1Cc1ccccc1 0.000

#22 [c-]1n(-c2ccccn2)cc[n+]1Cc1ccc[cH]2->[Ru+2](<-[cH]3cc4cccnc4c4ncccc43)<-[cH]12 0.000

#22 [c-]1n2-c3cc[cH](->[Ru+2]4<-[cH]5cccc(C[n+]1cc2)[cH]->45)cn3 0.000

#23 [c-]1n2-c3c[cH](->[Ru+2]4<-[cH]5cccc(C[n+]1cc2)[cH]->45)ccn3 0.000

#23 [c-]1n2-c3ncc[cH]4->[Ru+2](<-[cH]5ccccc5C[n+]1cc2)<-[cH]34 0.000

#24 [c-]1n(-c2ncc[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4)<-[cH]23)cc[n+]1Cc1ccccc1 0.000

#24 [c-]1n2-c3ncc[cH]4->[Ru+2](<-[cH]5cccc(C[n+]1cc2)c5)<-[cH]34 0.000

#25 [c-]1n(-c2ncc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]23)cc[n+]1Cc1ccccc1 0.000

#25 [c-]1n2-c3ncc[cH]4->[Ru+2](<-[cH]5ccc(C[n+]1cc2)cc5)<-[cH]34 0.000

#26 [c-]1n(-c2ccccn2)cc[n+]1Cc1cc[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5ccc43)<-[cH]2c1 0.000

#26 [c-]1n(-c2ccccn2)cc[n+]1CC1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#27 [c-]1n(-c2c[cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54)<-[cH]3cn2)cc[n+]1Cc1ccccc1 0.000

#27 [c-]1n2-c3nccc[cH]3->[Ru+2]3<-[cH]4ccc(C[n+]1cc2)c[cH]->34 0.000

#28 [c-]1n(-c2c[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]3cn2)cc[n+]1Cc1ccccc1 0.000

#28 [c-]1n2-c3cc[cH](->[Ru+2]4<-[cH]5ccc(C[n+]1cc2)c[cH]->45)cn3 0.000

#29 [c-]1n(-c2c[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4)<-[cH]3cn2)cc[n+]1Cc1ccccc1 0.000

#29 [c-]1n2-c3nccc[cH]3->[Ru+2]3<-[cH]4cccc(C[n+]1cc2)[cH]->34 0.000

#30 [c-]1n2-c3c[cH]4->[Ru+2](<-[cH]5cccc(C[n+]1cc2)c5)<-[cH]4cn3 0.000

#31 [c-]1n2-c3c[cH]4->[Ru+2](<-[cH]5ccc(C[n+]1cc2)cc5)<-[cH]4cn3 0.000

#32 [Ru+2]<-[cH]1ccc(-n2[c-][n+](Cc3ccccc3)cc2)nc1 0.000

#33 [c-]1n2-c3c[cH]4->[Ru+2](<-[cH]5ccccc5C[n+]1cc2)<-[cH]4cn3 0.000

#34 [Ru+2]<-[cH]1ccc(C[n+]2[c-]n(-c3ccccn3)cc2)cc1 0.000

#35 [Ru+2]<-[cH]1cccc(C[n+]2[c-]n(-c3ccccn3)cc2)c1 0.000

#36 [c-]1n2-c3c[cH](->[Ru+2]4<-[cH]5ccc(C[n+]1cc2)c[cH]->45)ccn3 0.000

#37 [Ru+2]<-[cH]1cccnc1-n1[c-][n+](Cc2ccccc2)cc1 0.000

#38 [Ru+2]<-[cH]1ccccc1C[n+]1[c-]n(-c2ccccn2)cc1 0.000

#39 [c-]1n2-c3c[cH](->[Ru+2]4<-[cH]5cccc(C[n+]1cc2)[cH]->45)ccn3 0.000

#40 [Ru+2]<-[cH]1ccnc(-n2[c-][n+](Cc3ccccc3)cc2)c1 0.000

Sequential multi-lig (v2) — 305 candidates

Pred: {"N": 11}