Compare #67 — BiometalDB

{"N": 6}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 288 candidates

Pred: {"N": 2}

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

#2 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2]<-[c-]32)c(C)c1C 0.650

#2 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2]4(<-[c-]32)<-[n]2cccc3ccc5ccc[n]->4c5c... 0.250

#3 CC#[N]->[Ru+2] 0.566

#3 Cc1c(C)c(C)c(Cn2cc[n+]3-c4cccc[n]4->[Ru+2]<-[c-]23)c(C)c1C 0.200

#3 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2](<-[c-]32)<-[n]2cccc3ccc4cccnc4c32)c(C... 0.020

#4 Cc1c(C)c(C)c(Cn2cc[n+]3-c4cccc[n]4->[Ru+2](<-[c-]23)<-[n]2cccc3ccc4cccnc4c32)c(C... 0.038

#4 Cc1c(C)c(C)c(Cn2cc[n+](-c3ccccn3)[c-]2->[Ru+2])c(C)c1C 0.020

#4 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2]45(<-[c-]32)<-[cH]2cnc3c(ccc6ccc[n]->4... 0.000

#5 Cc1c(C)c(C)c(Cn2cc[n+](-c3ccccn3)[c-]2->[Ru+2])c(C)c1C 0.016

#5 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3cccc[n]3->[Ru+2])cc2)c(C)c1C 0.000

#5 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2]45(<-[c-]32)<-[cH]2c3cccnc3c3c(ccc[n]-... 0.000

#6 CC#[N]->[Ru+2]<-[N]#CC 0.011

#6 Cc1c(C)[c]2(C)->[Ru+]3<-[c](C)(c1C[n+]1[c-]n(-c4ccccn4)cc1)[c]->32C 0.000

#6 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2]4(<-[c-]32)[CH]2C=Nc3c(ccc5cccnc35)[CH... 0.000

#7 Cc1c(C)c(C)c(Cn2cc[n+](-c3ccccn3)[c-]2->[Ru+2]<-[n]2cccc3ccc4cccnc4c32)c(C)c1C 0.002

#7 Cc1c(C[n+]2[c-]n(-c3ccccn3)cc2)c(C)[c]2(C)->[Ru+]3<-[c]1(C)[c]->32C 0.000

#7 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2]4(<-[c-]32)<-[cH]2c3cccnc3c3ncccc3[cH]... 0.000

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

#8 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3ncc[cH]4->[Ru+2]<-[cH]34)cc2)c(C)c1C 0.000

#8 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2]4(<-[c-]32)<-[cH]2cnc3c5ncccc5ccc3[cH]... 0.000

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

#9 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3nc[cH]4->[Ru+]5<-[cH]3[cH]->54)cc2)c(C)c1C 0.000

#9 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2]45(<-[c-]32)<-[cH]2ccnc3c6nc[cH]->4[cH... 0.000

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

#10 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3c[cH]4->[Ru+2]<-[cH]4cn3)cc2)c(C)c1C 0.000

#10 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2]45(<-[c-]32)<-[cH]2cc3c(nc[cH]->4[cH]-... 0.000

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

#11 Cc1c(C)c(C)c(C[n+]2[c-]n(C3=C[CH]4[Ru+2][CH]4C=N3)cc2)c(C)c1C 0.000

#11 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2]45(<-[c-]32)<-[cH]2cnc3c6ncccc6[cH]->4... 0.000

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

#12 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3cc[cH](->[Ru+2])cn3)cc2)c(C)c1C 0.000

#12 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2]45(<-[c-]32)<-[cH]2cnc3c(ccc6c3nc[cH]-... 0.000

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

#13 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3nccc[cH]3->[Ru+2])cc2)c(C)c1C 0.000

#13 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2](<-[c-]32)<-[cH]2cc3cccnc3c3ncccc32)c(... 0.000

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

#14 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3c[cH](->[Ru+2])ccn3)cc2)c(C)c1C 0.000

#14 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2](<-[c-]32)<-[cH]2ccnc3c4ncccc4ccc32)c(... 0.000

#15 Cc1c(C)[c]2(C)->[Ru+]3<-[c](C)(c1C[n+]1[c-]n(-c4ccccn4)cc1)[c]->32C 0.000

#15 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2](<-[c-]32)<-[cH]2cnc3c(ccc4cccnc43)c2)... 0.000

#16 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3cccc[n]3->[Ru+2]<-[n]3cccc4ccc5cccnc5c43)cc2)c(C)c1C 0.000

#17 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3c[cH]4->[Ru+2]<-[cH]4cn3)cc2)c(C)c1C 0.000

#18 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3cccc[n]3->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)cc2... 0.000

#19 Cc1c(C)c(C)c(C[n+]2[c-]n(C3=C[CH]4[Ru+2][CH]4C=N3)cc2)c(C)c1C 0.000

#20 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3ncc[cH]4->[Ru+2](<-[cH]34)<-[n]3cccc4ccc5cccnc5c43)c... 0.000

#21 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3cc[cH](->[Ru+2])cn3)cc2)c(C)c1C 0.000

#22 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3cc[cH](->[Ru+2]4<-[cH]5c6cccnc6c6ncccc6[cH]->45)cn3)... 0.000

#23 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3ncc[cH]4->[Ru+2](<-[cH]5cc6cccnc6c6ncccc65)<-[cH]34)... 0.000

#24 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3nccc[cH]3->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)cc... 0.000

#25 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3ncc[cH]4->[Ru+2](<-[cH]5ccnc6c7ncccc7ccc65)<-[cH]34)... 0.000

#26 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3c[cH](->[Ru+2]4<-[cH]5c6cccnc6c6ncccc6[cH]->45)ccn3)... 0.000

#27 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3c[cH](->[Ru+2]4<-[cH]5cnc6c7ncccc7ccc6[cH]->45)ccn3)... 0.000

#28 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3c[cH](->[Ru+2])ccn3)cc2)c(C)c1C 0.000

#29 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3c[cH]4->[Ru+2](<-[cH]5ccnc6c7ncccc7ccc65)<-[cH]4cn3)... 0.000

#30 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3c[cH]4->[Ru+2](<-[cH]5cnc6c(ccc7cccnc76)c5)<-[cH]4cn... 0.000

Sequential multi-lig (v2) — 288 candidates

Pred: {"N": 11}