Compare #603 — BiometalDB

{"N": 8}

Ground Truth

0.333

Single-lig

0.667

Sequential

+0.333

Δ Sequential

Single-ligand (v1) — 270 candidates

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

#2 CNC1=[O]->[Ru+2]<-[n]2ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc21 0.853

#3 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[n]1->[Ru+2]12(<-[n]3c(C)... 0.550

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

#5 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[n]1->[Ru+2]1(<-[n]2c(C)c... 0.054

#6 Cc1cccc(-c2cccc(C)[n]2->[Ru+2]2<-[n]3c(C)cccc3-c3cccc(C)[n]->23)n1 0.013

#7 C[NH]1->[Ru+]<-[n]2ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2C1=O 0.007

#8 C[NH]1->[Ru+2]<-[n]2ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2C1=O 0.003

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

#10 Cc1cccc(-c2cccc(C)[n]2->[Ru+2]2<-[n]3ccc(Oc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc... 0.000

#11 CNC(=[O]->[Ru+2])c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 0.000

#12 Cc1cccc(-c2nc(C)c[cH]3->[Ru+2]<-[cH]23)n1 0.000

#13 Cc1cccc(-c2nc(C)[cH]3->[Ru+]4<-[cH]2[cH]->43)n1 0.000

#14 CNC(=O)c1cc(Oc2ccc(NC(Nc3ccc(Cl)c(C(F)(F)F)c3)=[O]->[Ru+2]<-[n]3c(C)cccc3-c3cccc... 0.000

#15 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[cH]3->[Ru+2](<-[cH]23)<-[n]2c(... 0.000

#16 C[NH](->[Ru+2])C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 0.000

#17 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)[cH](->[Ru+2])cn1 0.000

#18 CNC(=O)c1cc(Oc2ccc3NC(=O)Nc4cc(C(F)(F)F)c(Cl)c[cH]4->[Ru+2]4<-[cH]3[cH]->42)ccn1 0.000

#19 Cc1cccc(-c2c[cH]3->[Ru+2](<-[cH]3c(C)n2)<-[n]2c(C)cccc2-c2cccc(C)n2)n1 0.000

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

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

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

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

#24 Cc1cccc(-c2cccc(C)[n]2->[Ru+2]<-[NH](C)C(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F... 0.000

#25 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c[cH]2->[Ru+2])ccn1 0.000

#26 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)[cH]3->[Ru+2]3<-[cH]4cc(C)nc(-c5cc... 0.000

#27 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[cH](->[Ru+2]3<-[cH]4cc(-c5cccc... 0.000

#28 CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)[cH]1->[Ru+2]1<-[cH]2cc(-... 0.000

#29 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)c[cH]3->[Ru+2]3<-[cH]4cc(C)nc(-c5cc... 0.000

#30 Cc1c[cH]2->[Ru+2]3<-[cH]4cc(C)nc(-c(c2)n1)[cH]->34 0.000

#31 Cc1cccc(-c2c[cH](->[Ru+2]3<-[cH]4cc(-c5cccc(C)n5)nc(C)[cH]->34)cc(C)n2)n1 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"O": 3, "N": 9}