Compare #65 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 291 candidates

Pred: C:6(eta)

#2 Cc1c(C)c(C)c(Cn2cc[n+](-c3ccccn3)[c-]2->[Ru+2])c(C)c1C 0.017

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

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

#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]45(<-[c-]32)<-[cH]2ccnc(-c3cccc[n]->43... 0.000

#4 Cc1c(C)c(C)c(Cn2cc[n+](-c3ccccn3)[c-]2->[Ru+2]<-[n]2ccccc2-c2ccccn2)c(C)c1C 0.001

#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+]45(<-[c-]32)<-[cH]2cnc(-c3ccccn3)[cH]->... 0.000

#5 c1cc[n]2->[Ru+2]3<-[cH]4ccnc(-c2c1)[cH]->34 0.000

#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](<-[c-]32)<-[n]2ccccc2-c2ccccn2)c(C)c1... 0.000

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

#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]45(<-[c-]32)<-[cH]2cnc(-c3cccc[n]->43)... 0.000

#7 [Ru+2]<-[cH]1ccc(-c2ccccn2)nc1 0.000

#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]2C=NC(c3ccccn3)=C[CH]24... 0.000

#8 [Ru+2]<-[cH]1cccnc1-c1ccccn1 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]2ccnc(-c3ccccn3)[cH]-... 0.000

#9 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1nc2)c[cH]->34 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]2cccnc2-c2ncc[cH]->4... 0.000

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

#11 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c(c2)n1)c[cH]->34 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]2ccc(-c3ncc[cH]->4[c... 0.000

#12 [Ru+2]<-[cH]1ccnc(-c2ccccn2)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]2cccnc2-c2c[cH]->4[c... 0.000

#13 c1c[cH]2->[Ru+2]3<-[cH]4ccnc(-c(c2)n1)[cH]->34 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]45(<-[c-]32)<-[cH]2ccc(-c3c[cH]->4[cH]... 0.000

#14 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3cccc[n]3->[Ru+2]3<-[n]4ccccc4-c4cccc[n]->34)cc2)c(C)... 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]45(<-[c-]32)<-[cH]2ccnc(-c3ncc[cH]->4[... 0.000

#15 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

#15 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2]45(<-[c-]32)<-[cH]2ccnc(-c3c[cH]->4[cH... 0.000

#16 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3cccc[n]3->[Ru+2]<-[n]3ccccc3-c3ccccn3)cc2)c(C)c1C 0.000

#16 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2](<-[c-]32)<-[cH]2ccc(-c3ccccn3)nc2)c(C... 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

#17 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2](<-[c-]32)<-[cH]2cccnc2-c2ccccn2)c(C)c... 0.000

#18 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

#18 Cc1c(C)c(C)c(C[n+]2ccn3-c4cccc[n]4->[Ru+2](<-[c-]32)<-[cH]2ccnc(-c3ccccn3)c2)c(C... 0.000

#19 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3ncc[cH]4->[Ru+2](<-[cH]34)<-[n]3ccccc3-c3ccccn3)cc2)... 0.000

#20 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3c[cH]4->[Ru+2](<-[cH]4cn3)<-[n]3ccccc3-c3ccccn3)cc2)... 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(-c3nccc[cH]3->[Ru+2])cc2)c(C)c1C 0.000

#23 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3cc[cH](->[Ru+2]4<-[cH]5cnc(-c6ccccn6)c[cH]->45)cn3)c... 0.000

#24 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3ncc[cH]4->[Ru+2](<-[cH]5ccnc(-c6ccccn6)c5)<-[cH]34)c... 0.000

#25 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3nccc[cH]3->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cc2... 0.000

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

#27 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3nccc[cH]3->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cc2... 0.000

#28 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3ncc[cH]4->[Ru+2](<-[cH]5cccnc5-c5ccccn5)<-[cH]34)cc2... 0.000

#29 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3c[cH]4->[Ru+2](<-[cH]5ccc(-c6ccccn6)nc5)<-[cH]4cn3)c... 0.000

#30 Cc1c(C)c(C)c(C[n+]2[c-]n(-c3c[cH]4->[Ru+2](<-[cH]5ccnc(-c6ccccn6)c5)<-[cH]4cn3)c... 0.000

Sequential multi-lig (v2) — 291 candidates

Pred: {"N": 11}