Compare #61 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 281 candidates

Pred: {"N": 2}

#2 c1ccc(Cn2cc[n+]3-c4cccc[n]4->[Ru+2](<-[c-]23)<-[n]2ccccc2-c2ccccn2)cc1 0.005

#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]2ccccc2-c2cccc[n]->42)cc1 0.260

#3 [Ru+2]<-[n]1ccccc1-c1ccccn1 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]45(<-[c-]32)<-[cH]2ccnc(-c3cccc[n]->43)[cH]->... 0.000

#4 c1ccc(Cn2cc[n+](-c3ccccn3)[c-]2->[Ru+2]<-[n]2ccccc2-c2ccccn2)cc1 0.001

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

#4 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+]45(<-[c-]32)<-[cH]2cnc(-c3ccccn3)[cH]->4[cH]->... 0.000

#5 C1=NC(c2ccccn2)=C[CH]2[Ru+2][CH]12 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](<-[c-]32)<-[n]2ccccc2-c2ccccn2)cc1 0.000

#6 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 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 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2]45(<-[c-]32)<-[cH]2cnc(-c3cccc[n]->43)c[cH]->... 0.000

#7 c1ccc(-c2c[cH]3->[Ru+2]<-[cH]3cn2)nc1 0.000

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

#7 C1=NC(c2ccccn2)=C[CH]2[CH]1[Ru+2]21<-[c-]2n(-c3cccc[n]->13)cc[n+]2Cc1ccccc1 0.000

#8 c1cc[n]2->[Ru+2]3<-[cH]4cnc(-c2c1)c[cH]->34 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]2ccnc(-c3ccccn3)[cH]->42)cc1 0.000

#9 [Ru+2]<-[cH]1cccnc1-c1ccccn1 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]2cccnc2-c2ncc[cH]->4[cH]->5... 0.000

#10 c1cnc2-c3ncc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 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]4(<-[c-]32)<-[cH]2cnc(-c3ccccn3)c[cH]->42)cc1 0.000

#11 c1cnc2-c3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cn3 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]2ccc(-c3ncc[cH]->4[cH]->53)... 0.000

#12 [c-]1n2-c3cccc[n]3->[Ru+2]34567<-[cH]8[cH]->3[cH]->4[c]->5(C[n+]1cc2)[cH]->6[cH]... 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]2cccnc2-c2c[cH]->4[cH]->5cn... 0.000

#13 [Ru+2]<-[n]1ccccc1-n1[c-][n+](Cc2ccccc2)cc1 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]45(<-[c-]32)<-[cH]2ccc(-c3c[cH]->4[cH]->5cn3)... 0.000

#14 [c-]1n(-c2ccccn2)cc[n+]1Cc1ccc[cH]2->[Ru+2]<-[cH]12 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]45(<-[c-]32)<-[cH]2ccnc(-c3ncc[cH]->4[cH]->53... 0.000

#15 [c-]1n(-c2c[cH]3->[Ru+2]<-[cH]3cn2)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]45(<-[c-]32)<-[cH]2ccnc(-c3c[cH]->4[cH]->5cn3... 0.000

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

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

#16 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2](<-[c-]32)<-[cH]2ccc(-c3ccccn3)nc2)cc1 0.000

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

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

#17 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2](<-[c-]32)<-[cH]2cccnc2-c2ccccn2)cc1 0.000

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

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

#18 c1ccc(C[n+]2ccn3-c4cccc[n]4->[Ru+2](<-[c-]32)<-[cH]2ccnc(-c3ccccn3)c2)cc1 0.000

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

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

#20 [c-]1n2-c3c[cH]4->[Ru+2](<-[cH]5cccc(C[n+]1cc2)c5)<-[cH]4cn3 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-]1n2-c3c[cH](->[Ru+2]4<-[cH]5cccc(C[n+]1cc2)[cH]->45)ccn3 0.000

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

#23 [c-]1n(-c2ncc[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]23)cc[n+]1Cc1ccccc1 0.000

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

#24 [c-]1n(-c2ccccn2)cc[n+]1Cc1cc[cH](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)cc1 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]4ccnc(-c5ccccn5)c4)<-[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(-c2c[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3cn2)cc[n+]1Cc1ccccc1 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-]1n2-c3nccc[cH]3->[Ru+2]3<-[cH]4ccc(C[n+]1cc2)c[cH]->34 0.000

#28 [c-]1n2-c3cc[cH](->[Ru+2]4<-[cH]5ccc(C[n+]1cc2)c[cH]->45)cn3 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) — 281 candidates

Pred: {"N": 11}