Compare #608 — BiometalDB

{"N": 8}

Ground Truth

0.333

Single-lig

0.667

Sequential

+0.333

Δ Sequential

Single-ligand (v1) — 261 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 0.866

#3 Cc1cc2ccc[n]3->[Ru+2]4(<-[n]5cccc6cc(C)c7ccc[n]->4c7c65)<-[n]4cccc1c4c23 0.243

#4 C[NH]1->[Ru+]<-[n]2ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2C1=O 0.009

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

#6 Cc1cc2cccnc2c2c1ccc[n]2->[Ru+]1<-[n]2ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc... 0.001

#7 Cc1cc2cccnc2c2c1ccc[n]2->[Ru+2]<-[n]1cccc2c(C)cc3cccnc3c21 0.001

#8 Cc1cc2cccnc2c2c1[CH]1[Ru+2][CH]1C=N2 0.000

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

#10 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[n]1->[Ru+2](<-[n]1cccc2c... 0.000

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

#12 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

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

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

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

#16 Cc1cc2cccnc2c2c1ccc[n]2->[Ru+2](<-[n]1cccc2c(C)cc3cccnc3c21)<-[NH](C)C(=O)c1cc(O... 0.000

#17 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)[cH]4->[Ru+2](<-[cH]5c(C)c6cccnc6c6... 0.000

#18 Cc1cc2c[cH]3->[Ru+2]4<-[cH]5cnc(c2nc3)c1[cH]->45 0.000

#19 Cc1cc2ccc[n](->[Ru+2](<-[n]3cccc4cc(C)c5cccnc5c43)<-[NH](C)C(=O)c3cc(Oc4ccc(NC(=... 0.000

#20 Cc1cc2cccnc2c2nc[cH](->[Ru+2])cc12 0.000

#21 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)[cH]4->[Ru+2](<-[cH]5ccnc6c7ncccc7c... 0.000

#22 Cc1cc2cccnc2c2nc[cH]3->[Ru+2](<-[cH]4c(C)c5cccnc5c5ncccc54)<-[cH]3c12 0.000

#23 Cc1c2cccnc2c2ncccc2[cH]1->[Ru+2] 0.000

#24 CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)[cH]1->[Ru+2]1<-[cH]2cnc3... 0.000

#25 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)[cH](->[Ru+2]4<-[cH]5cnc6c7ncccc7c(... 0.000

#26 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)[cH]4->[Ru+2](<-[cH]5cnc6c(c5)c(C)c... 0.000

#27 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[cH]3->[Ru+2](<-[cH]4ccnc5c6ncc... 0.000

#28 Cc1cc2cccnc2c2ncc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6cc(C)c5[cH]->34)c12 0.000

#29 Cc1cc2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6cc(C)c5[cH]->34)cnc2c2ncccc12 0.000

#30 Cc1cc2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c(C)cc5[cH]->34)cnc2c2ncccc12 0.000

Sequential multi-lig (v2) — 261 candidates

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