Compare #69 — BiometalDB

{"N": 6}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 250 candidates

Pred: {"N": 2}

#2 c1cc2ccc3ccc[n]4->[Ru+2]<-[n](c1)c2c34 0.993

#2 CC[n+]1ccn2-c3cccc[n]3->[Ru+2]<-[c-]21 0.660

#2 CC[n+]1ccn2-c3cccc[n]3->[Ru+2]3(<-[c-]21)<-[n]1cccc2ccc4ccc[n]->3c4c21 0.290

#3 CC#[N]->[Ru+2]<-[N]#CC 0.015

#3 CCn1cc[n+]2-c3cccc[n]3->[Ru+2]<-[c-]12 0.320

#3 CC[n+]1ccn2-c3cccc[n]3->[Ru+2](<-[c-]21)<-[n]1cccc2ccc3cccnc3c21 0.020

#4 CCn1cc[n+](-c2ccccn2)[c-]1->[Ru+2]<-[n]1cccc2ccc3cccnc3c21 0.002

#4 CCn1cc[n+](-c2ccccn2)[c-]1->[Ru+2] 0.040

#4 CC[n+]1ccn2-c3cccc[n]3->[Ru+2]34(<-[c-]21)<-[cH]1cnc2c(ccc5ccc[n]->3c52)[cH]->41 0.000

#5 C1=Nc2c(ccc3cccnc23)[CH]2[Ru+2][CH]12 0.000

#5 CC[n+]1[c-]n(-c2cccc[n]2->[Ru+2])cc1 0.000

#5 CC[n+]1ccn2-c3cccc[n]3->[Ru+2]34(<-[c-]21)<-[cH]1c2cccnc2c2c(ccc[n]->32)[cH]->41 0.000

#6 c1cnc2c(c1)[cH]1->[Ru+2]3<-[cH]1c1ccc[n]->3c21 0.000

#6 CC[n+]1[c-]n(-c2ncc[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#6 CC[n+]1ccn2-c3cccc[n]3->[Ru+2]3(<-[c-]21)[CH]1C=Nc2c(ccc4cccnc24)[CH]13 0.000

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

#7 CC[n+]1[c-]n(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)cc1 0.000

#7 CC[n+]1ccn2-c3cccc[n]3->[Ru+2]3(<-[c-]21)<-[cH]1c2cccnc2c2ncccc2[cH]->31 0.000

#8 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](c2c1)[cH]->5c3c4 0.000

#8 CC[n+]1[c-]n(-c2c[cH]3->[Ru+2]<-[cH]3cn2)cc1 0.000

#8 CC[n+]1ccn2-c3cccc[n]3->[Ru+2]3(<-[c-]21)<-[cH]1cnc2c4ncccc4ccc2[cH]->31 0.000

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

#9 CC[n+]1[c-]n(C2=C[CH]3[Ru+2][CH]3C=N2)cc1 0.000

#9 CC[n+]1ccn2-c3cccc[n]3->[Ru+2]34(<-[c-]21)<-[cH]1ccnc2c5nc[cH]->3[cH]->4c5ccc21 0.000

#10 [Ru+2]<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

#10 CC[n+]1[c-]n(-c2cc[cH](->[Ru+2])cn2)cc1 0.000

#10 CC[n+]1ccn2-c3cccc[n]3->[Ru+2]34(<-[c-]21)<-[cH]1cc2c(nc[cH]->3[cH]->42)c2ncccc2... 0.000

#11 CC[n+]1[c-]n(-c2cccc[n]2->[Ru+2]2<-[n]3cccc4ccc5ccc[n]->2c5c43)cc1 0.000

#11 CC[n+]1[c-]n(-c2nccc[cH]2->[Ru+2])cc1 0.000

#11 CC[n+]1ccn2-c3cccc[n]3->[Ru+2]34(<-[c-]21)<-[cH]1cnc2c5ncccc5[cH]->3[cH]->4c2c1 0.000

#12 CC[n+]1[c-]n(-c2cccc[n]2->[Ru+2])cc1 0.000

#12 CC[n+]1[c-]n(-c2c[cH](->[Ru+2])ccn2)cc1 0.000

#12 CC[n+]1ccn2-c3cccc[n]3->[Ru+2]34(<-[c-]21)<-[cH]1cnc2c(ccc5c2nc[cH]->3[cH]->45)c... 0.000

#13 CC[n+]1[c-]n(-c2ncc[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#13 CC[n+]1ccn2-c3cccc[n]3->[Ru+2](<-[c-]21)<-[cH]1cc2cccnc2c2ncccc21 0.000

#14 CC[n+]1[c-]n(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)cc1 0.000

#14 CC[n+]1ccn2-c3cccc[n]3->[Ru+2](<-[c-]21)<-[cH]1ccnc2c3ncccc3ccc21 0.000

#15 CC[n+]1[c-]n(-c2cccc[n]2->[Ru+2]2<-[cH]3c4cccnc4c4ncccc4[cH]->23)cc1 0.000

#15 CC[n+]1ccn2-c3cccc[n]3->[Ru+2](<-[c-]21)<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

#16 CC[n+]1[c-]n(-c2cc[cH](->[Ru+2])cn2)cc1 0.000

#17 CC[n+]1[c-]n(-c2cc[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)cn2)cc1 0.000

#18 CC[n+]1[c-]n(-c2nccc[cH]2->[Ru+2]2<-[cH]3c4cccnc4c4ncccc4[cH]->23)cc1 0.000

#19 CC[n+]1[c-]n(-c2cc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)cn2)cc1 0.000

#20 CC[n+]1[c-]n(-c2nccc[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)cc1 0.000

#21 CC[n+]1[c-]n(-c2ncc[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4)<-[cH]23)cc1 0.000

#22 CC[n+]1[c-]n(-c2ncc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]23)cc1 0.000

#23 CC[n+]1[c-]n(-c2c[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)ccn2)cc1 0.000

#24 CC[n+]1[c-]n(-c2c[cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54)<-[cH]3cn2)cc1 0.000

#25 CC[n+]1[c-]n(-c2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)ccn2)cc1 0.000

#26 CC[n+]1[c-]n(-c2c[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4)<-[cH]3cn2)cc1 0.000

Sequential multi-lig (v2) — 250 candidates

Pred: {"N": 11}