Compare #604 — BiometalDB

{"N": 8}

Ground Truth

0.000

Single-lig

0.667

Sequential

+0.667

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 3}

#2 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[n]1->[Ru+2]1<-[n]2ccc(C(... 0.081

#3 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[n]1->[Ru+2]12(<-[n]3ccc(... 0.055

#4 C[NH]1->[Ru+]<-[n]2ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2C1=O 0.005

#5 CNC(=O)c1cc(Oc2ccc(NC(Nc3ccc(Cl)c(C(F)(F)F)c3)=[O]->[Ru+2])cc2)ccn1 0.004

#6 CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc[n]2->[Ru+2]2<-[n]3ccc(C(C)(C)C)cc3-c3cc(C(C)(C)... 0.003

#7 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[n]1->[Ru+2]1(<-[n]2ccc(C... 0.001

#8 CNC(=O)[c]12->[Ru+2]<-[n]1ccc(Oc1ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc1)c2 0.000

#9 CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc[n]2->[Ru+2])c1 0.000

#10 CNC1=[O]->[Ru+2]<-[O]=C(Nc2ccc(Oc3ccnc1c3)cc2)Nc1ccc(Cl)c(C(F)(F)F)c1 0.000

#11 C[NH]1C(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc[n]2->[Ru+]<-1<-[n]1c... 0.000

#12 C[NH](C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)->[Ru+2]1<-[n]2ccc... 0.000

#13 C[NH]1C(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc[n]2->[Ru+2]<-1<-[n]1... 0.000

#14 CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc[n]2->[Ru+2]<-[n]2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C... 0.000

#15 CNC(=O)c1cc(Oc2ccc(NC(Nc3ccc(Cl)c(C(F)(F)F)c3)=[O]->[Ru+2]<-[n]3ccc(C(C)(C)C)cc3... 0.000

#16 CNC(=O)c1cc(Oc2ccc3NC(=O)Nc4ccc(Cl)c(C(F)(F)F)[cH]4->[Ru+2]4<-[cH]3[cH]->42)ccn1 0.000

#17 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)[cH]4->[Ru+2](<-[cH]34)<-[n]3ccc(C(... 0.000

#18 CNC(=O)c1cc(Oc2ccc3NC(=O)Nc4cc(C(F)(F)F)c(Cl)[cH]5->[Ru+2](<-[cH]3c2)<-[cH]45)cc... 0.000

#19 CNC(=[O]->[Ru+2]<-[n]1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)ccn1)c1cc(Oc2ccc(NC(=O)Nc3c... 0.000

#20 CNC(=O)c1nccc2Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)[cH]4->[Ru+2](<-[cH]21)<-[cH]... 0.000

#21 CNC(=O)c1nccc2Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)c(Cl)[cH]5->[Ru+2](<-[cH]21)<-[cH]45)c... 0.000

#22 CNC(=O)c1cc2Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)[cH]4->[Ru+2](<-[cH]2cn1)<-[cH]... 0.000

#23 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[n]1->[Ru+2](<-[n]1ccc(C(... 0.000

#24 CNC(=O)c1cc(Oc2ccc3NC(=O)Nc4cc(C(F)(F)F)c(Cl)[cH](->[Ru+2]5<-[cH]3[cH]->52)c4)cc... 0.000

#25 CNC(=O)c1cc2Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)c(Cl)[cH]5->[Ru+2](<-[cH]2cn1)<-[cH]45)c... 0.000

#26 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)c[cH]3->[Ru+2])cc2)ccn1 0.000

#27 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)[cH]3->[Ru+2])cc2)ccn1 0.000

#28 C[NH](->[Ru+2]<-[n]1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)ccn1)C(=O)c1cc(Oc2ccc(NC(=O)N... 0.000

#29 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)[cH]4->[Ru+2](<-[cH]5cnc(-c6cc(C(C)... 0.000

#30 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[cH]3->[Ru+2](<-[cH]4c(C(C)(C)C... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 11, "O": 1}