Compare #437 — BiometalDB

{"N": 5}

Ground Truth

0.333

Single-lig

0.286

Sequential

-0.048

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"O": 1}

#2 CC(C)(C)C(NCc1ccccc1)=[O]->[Ru+2] 0.456

#3 CC(C)(C)C(=O)NCc1ccc[cH]2->[Ru+2]<-[cH]12 0.005

#4 CC(C)(C)C(=O)[NH](Cc1ccccc1)->[Ru+2]1<-[n]2cccc3cc(NC(=O)CCCCCCC(=O)NO)c4ccc[n]-... 0.003

#5 CC(C)(C)C(=O)NCc1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.002

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

#7 CC(C)(C)C(=O)NCC1=C[CH]2[Ru+2][CH]2C=C1 0.001

#8 CC(C)(C)C(NCc1ccccc1)=[O]->[Ru+2]<-[n]1cccc2cc(NC(=O)CCCCCCC(=O)NO)c3cccnc3c21 0.000

#9 O=C(CCCCCCC1Nc2cc3ccc[n](->[Ru+2]<-[O]=1)c3c1ncccc21)NO 0.000

#10 CC(C)(C)C(=O)NCc1cc[cH]2->[Ru+2](<-[cH]2c1)<-[n]1cccc2c(NC(=O)CCCCCCC(=O)NO)cc3c... 0.000

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

#12 CC(C)(C)C(=O)NCc1ccc[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2cc(NC(=O)CCCCCCC(=O)NO)c3c... 0.000

#13 O=C(CCCCCCC(=O)[NH](O)->[Ru+2])Nc1cc2cccnc2c2ncccc12 0.000

#14 O=C(CCCCCCC(=O)[NH](->[Ru+2])c1cc2cccnc2c2ncccc12)NO 0.000

#15 CC(C)(C)C(=O)NCc1ccc[cH]2->[Ru+2](<-[cH]3c(NC(=O)CCCCCCC(=O)NO)c4cccnc4c4ncccc43... 0.000

#16 CC(C)(C)C(=O)NCc1ccc[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5c(NC(=O)CCCCCCC(=O)NO)cc4[c... 0.000

#17 CC(C)(C)C(=O)NCc1ccc[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5cc(NC(=O)CCCCCCC(=O)NO)c4[c... 0.000

#18 CC(C)(C)C(=O)NCc1cccc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4c(NC(=O)CCCCCCC(=O)NO)cc3[... 0.000

#19 CC(C)(C)C(=O)NCc1cccc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4cc(NC(=O)CCCCCCC(=O)NO)c3[... 0.000

#20 CC(C)(C)C(=O)NCc1ccc[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5cc(NC(=O)CCCCCCC(=O)NO)c43... 0.000

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

#22 O=C(CCCCCCC(=O)Nc1cc2c3ncc[cH]2->[Ru+2]2<-[cH]4cnc3c1[cH]->24)NO 0.000

#23 CC(C)(C)C(=O)NCc1cc[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5c(NC(=O)CCCCCCC(=O)NO)cc43)... 0.000

#24 CC(C)(C)C(=O)NCc1ccc[cH]2->[Ru+2](<-[cH]3cnc4c(cc(NC(=O)CCCCCCC(=O)NO)c5cccnc54)... 0.000

#25 CC(C)(C)C(=O)NCc1cc[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c(NC(=O)CCCCCCC(=O)NO)cc3cccnc3... 0.000

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

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

Sequential multi-lig (v2) — 234 candidates

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