Compare #439 — BiometalDB

{"N": 5}

Ground Truth

0.333

Single-lig

0.286

Sequential

-0.048

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"O": 1}

#2 CC(NCc1ccc(C)cc1)=[O]->[Ru+2] 0.561

#3 CC(=O)NCc1ccc(C)[cH]2->[Ru+2]<-[cH]12 0.006

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

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

#6 CC(=O)[NH](Cc1ccc(C)cc1)->[Ru+2]1<-[n]2cccc3cc(NC(=O)CCCCCCC(=O)NO)c4ccc[n]->1c4... 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 CC(NCc1ccc(C)cc1)=[O]->[Ru+2]<-[n]1cccc2cc(NC(=O)CCCCCCC(=O)NO)c3cccnc3c21 0.001

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

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

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

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

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

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

#16 O=C(CCCCCCC(=O)Nc1cc2cccnc2c2nc[cH]3->[Ru+2]<-[cH]3c12)NO 0.000

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

#18 CC(=O)NCc1ccc(C)c[cH]1->[Ru+2] 0.000

#19 CC(=O)NCc1ccc(C)[cH](->[Ru+2])c1 0.000

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

#21 CC(=O)NCc1ccc(C)c[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4c(NC(=O)CCCCCCC(=O)NO)cc3[cH]-... 0.000

#22 CC(=O)NCc1ccc(C)c[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4cc(NC(=O)CCCCCCC(=O)NO)c3[cH]-... 0.000

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

#24 CC(=O)NCc1ccc(C)[cH]2->[Ru+2](<-[cH]3cnc4c(cc(NC(=O)CCCCCCC(=O)NO)c5cccnc54)c3)<... 0.000

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

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

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

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

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

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

Sequential multi-lig (v2) — 261 candidates

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