Compare #605 — BiometalDB

{"N": 8}

Ground Truth

0.000

Single-lig

0.667

Sequential

+0.667

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

#2 COc1cc[n]2->[Ru+2]<-[n]3ccc(OC)cc3-c2c1 1.000

#3 COc1cc[n]2->[Ru+2]3(<-[n]4ccc(OC)cc4-c2c1)<-[n]1ccc(OC)cc1-c1cc(OC)cc[n]->31 0.248

#4 CNC(=O)c1cc(Oc2ccc(NC(Nc3ccc(Cl)c(C(F)(F)F)c3)=[O]->[Ru+2])cc2)ccn1 0.014

#5 C[NH]1->[Ru+]<-[n]2ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2C1=O 0.008

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

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

#8 COc1ccnc(-c2cc(OC)cc[n]2->[Ru+2])c1 0.000

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

#10 COc1ccnc(-c2cc(OC)cc[n]2->[Ru+]2<-[n]3ccc(Oc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)c... 0.000

#11 COc1cc[n]2->[Ru+2](<-[n]3ccc(OC)cc3-c2c1)<-[NH](C)C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(... 0.000

#12 CNC(=O)c1cc(Oc2ccc(NC(Nc3ccc(Cl)c(C(F)(F)F)c3)=[O]->[Ru+2]<-[n]3ccc(OC)cc3-c3cc(... 0.000

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

#14 COc1ccnc(-c2cc(OC)cc[n]2->[Ru+2]<-[n]2ccc(OC)cc2-c2cc(OC)ccn2)c1 0.000

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

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

#17 CNC(=[O]->[Ru+2]<-[n]1ccc(OC)cc1-c1cc(OC)ccn1)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)... 0.000

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

#19 CNC(=O)c1nccc2Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)c(Cl)[cH]5->[Ru+2](<-[cH]21)<-[cH]45)c... 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(Oc2ccc3NC(=O)Nc4cc(C(F)(F)F)c(Cl)[cH](->[Ru+2]5<-[cH]3[cH]->52)c4)cc... 0.000

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

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

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

#25 COc1ccnc(-c2cc(OC)[cH](->[Ru+2])cn2)c1 0.000

#26 COc1ccnc(-c2cc(OC)cc[n]2->[Ru+2]<-[NH](C)C(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)... 0.000

#27 COc1ccnc(-c2nccc(OC)[cH]2->[Ru+2])c1 0.000

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

#29 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[cH]3->[Ru+2](<-[cH]4cnc(-c5cc(... 0.000

#30 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[cH]3->[Ru+2](<-[cH]4c(OC)ccnc4... 0.000

Sequential multi-lig (v2) — 261 candidates

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