Compare #440 — BiometalDB

{"N": 5}

Ground Truth

0.000

Single-lig

0.286

Sequential

+0.286

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: C:6(eta)

#2 CC(C)(C)C(=O)NC[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.077

#3 Cc1ccc(CNC(=O)C(C)(C)C)[cH]2->[Ru+2]<-[cH]12 0.012

#4 Cc1ccc(C[NH](C(=O)C(C)(C)C)->[Ru+2]2<-[n]3cccc4cc(NC(=O)CCCCCCC(=O)NO)c5ccc[n]->... 0.003

#5 O=C1CCCCCCC(NO)=[O]->[Ru+2]<-[n]2cccc3cc(N1)c1cccnc1c32 0.002

#6 O=C(CCCCCCC(=O)Nc1cc2ccc[n](->[Ru+2])c2c2ncccc12)NO 0.002

#7 O=C1CCCCCCC(NO)=[O]->[Ru+2]<-[n]2cccc3c(N1)cc1cccnc1c32 0.001

#8 ONC1CCCCCCC(Nc2cc3cccnc3c3ncccc23)=[O]->[Ru+2]<-[O]=1 0.001

#9 Cc1ccc(CNC(=[O]->[Ru+2]<-[O]=C(CCCCCCC(=O)Nc2cc3cccnc3c3ncccc23)NO)C(C)(C)C)cc1 0.001

#10 Cc1ccc(CNC(=[O]->[Ru+2]<-[n]2cccc3cc(NC(=O)CCCCCCC(=O)NO)c4cccnc4c32)C(C)(C)C)cc... 0.000

#11 O=C(CCCCCCC1Nc2cc3cccnc3c3c2ccc[n]3->[Ru+2]<-[O]=1)NO 0.000

#12 O=C(CCCCCCC(=O)Nc1cc2cccnc2c2c1[CH]1[Ru+2][CH]1C=N2)NO 0.000

#13 Cc1ccc(CNC(=O)C(C)(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2c(NC(=O)CCCCCCC(=O)NO)c... 0.000

#14 O=C(CCCCCCC(=O)Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]24)<-[n]2cccc1c32)NO 0.000

#15 O=C(CCCCCCC(=O)Nc1cc2ccc[n]3->[Ru+2]4<-[cH]5cnc(c1[cH]->45)c23)NO 0.000

#16 O=C(CCCCCCC(Nc1cc2cccnc2c2ncccc12)=[O]->[Ru+2])NO 0.000

#17 Cc1ccc(C[NH](->[Ru+2]<-[n]2cccc3cc(NC(=O)CCCCCCC(=O)NO)c4cccnc4c32)C(=O)C(C)(C)C... 0.000

#18 Cc1ccc(CNC(=O)C(C)(C)C)[cH]2->[Ru+2](<-[cH]3c(NC(=O)CCCCCCC(=O)NO)c4cccnc4c4nccc... 0.000

#19 O=C(CCCCCCC(=O)Nc1c2c3nc[cH]4->[Ru+2](<-[cH]1c1cccnc31)<-[cH]24)NO 0.000

#20 Cc1ccc(CNC(=O)C(C)(C)C)[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5c(NC(=O)CCCCCCC(=O)NO)cc... 0.000

#21 Cc1ccc(CNC(=O)C(C)(C)C)[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5cc(NC(=O)CCCCCCC(=O)NO)c... 0.000

#22 Cc1ccc(CNC(=O)C(C)(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4c(NC(=O)CCCCCCC(=O)NO)c... 0.000

#23 Cc1ccc(CNC(=O)C(C)(C)C)[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5c(NC(=O)CCCCCCC(=O)NO)c... 0.000

#24 Cc1ccc(CNC(=O)C(C)(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c(NC(=O)CCCCCCC(=O)NO)cc3cc... 0.000

#25 Cc1ccc(CNC(=O)C(C)(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4cc(NC(=O)CCCCCCC(=O)NO)... 0.000

#26 Cc1ccc(CNC(=O)C(C)(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c(cc(NC(=O)CCCCCCC(=O)NO)c5cccnc... 0.000

#27 O=C(CCCCCCC(=O)Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c15)<-[cH]24)NO 0.000

#28 O=C(CCCCCCC(=O)Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24)NO 0.000

#29 O=C(CCCCCCC(=O)Nc1cc2cccnc2c2nc[cH](->[Ru+2])cc12)NO 0.000

#30 O=C(CCCCCCC(=O)Nc1c2cccnc2c2ncccc2[cH]1->[Ru+2])NO 0.000

#31 O=C(CCCCCCC(=O)Nc1cc2cccnc2c2ncc[cH](->[Ru+2])c12)NO 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"O": 2, "N": 2}