Compare #436 — BiometalDB

{"N": 5}

Ground Truth

0.333

Single-lig

0.286

Sequential

-0.048

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"O": 1}

#2 CC(NCc1ccccc1)=[O]->[Ru+2] 0.547

#3 CC(=O)NCc1ccc[cH]2->[Ru+2]<-[cH]12 0.003

#4 CC(=O)NCc1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.002

#5 CC(=O)[NH](Cc1ccccc1)->[Ru+2]1<-[n]2cccc3cc(NC(=O)CCCCCCC(=O)NO)c4ccc[n]->1c4c32 0.002

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

#7 CC(=O)NCc1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.001

#8 CC(=O)NCc1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.001

#9 CC(NCc1ccccc1)=[O]->[Ru+2]<-[n]1cccc2c(NC(=O)CCCCCCC(=O)NO)cc3cccnc3c21 0.001

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

#11 CC(NCc1ccccc1)=[O]->[Ru+2]<-[O]=C(CCCCCCC(=O)NO)Nc1cc2cccnc2c2ncccc12 0.000

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

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

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

#15 CC(=O)[NH](Cc1ccccc1)->[Ru+2]<-[n]1cccc2cc(NC(=O)CCCCCCC(=O)NO)c3cccnc3c21 0.000

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

#17 CC(=O)NCc1cccc[cH]1->[Ru+2] 0.000

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

#19 CC(=O)NCc1ccc[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5c(NC(=O)CCCCCCC(=O)NO)cc4[cH]->23)... 0.000

#20 CC(=O)NCc1cc[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5cc(NC(=O)CCCCCCC(=O)NO)c4[cH]->23)c... 0.000

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

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

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

#24 CC(=O)NCc1cc[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5cc(NC(=O)CCCCCCC(=O)NO)c43)<-[cH]2... 0.000

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

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

#27 CC(=O)NCc1cc[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c(NC(=O)CCCCCCC(=O)NO)cc3cccnc34)<-[cH... 0.000

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

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

Sequential multi-lig (v2) — 252 candidates

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