Compare #463 — BiometalDB

{"N": 4}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 3}

#2 O=C1NCC[N]2(->[Ru+2]3<-[n]4cccc5cc1c1ccc[n]->3c1c54)CCOCC2 0.426

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.268

#4 O=C(NCCN1CCOCC1)c1cc2cccnc2c2c1ccc[n]2->[Ru+2] 0.026

#5 O=C(NCCN1CCOCC1)c1cc2ccc[n](->[Ru+2])c2c2ncccc12 0.007

#6 c1cnc2c(c1)cc1C(NCCN3CCOCC3)=[O]->[Ru+2]<-[n]3cccc1c23 0.005

#7 c1cnc2c(c1)c1C(NCCN3CCOCC3)=[O]->[Ru+2]<-[n]3cccc(c1)c23 0.004

#8 O=C(c1cc2cccnc2c2ncccc12)[NH]1CC[N]2(->[Ru+]<-1)CCOCC2 0.001

#9 [Ru+2]<-[O]=C(NCCN1CCOCC1)c1cc2cccnc2c2ncccc12 0.001

#10 O=C(c1cc2cccnc2c2ncccc12)[NH]1CC[N]2(->[Ru+2]<-1)CCOCC2 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2cc(C(=O)NCCN3CCOCC3)c3cccnc3c21 0.000

#12 O=C(NCCN1CCOCC1)c1cc2c(nc[cH]3->[Ru+2]<-[cH]23)c2ncccc12 0.000

#13 O=C(NCCN1CCOCC1)c1cc2cccnc2c2nc[cH]3->[Ru+2]<-[cH]3c12 0.000

#14 O=C(NCCN1CC[O](->[Ru+2])CC1)c1cc2cccnc2c2ncccc12 0.000

#15 O=C1c2cc3cccnc3c3c2ccc[n]3->[Ru+2]<-[NH]1CCN1CCOCC1 0.000

#16 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#17 O=C(c1cc2cccnc2c2ncccc12)[NH](->[Ru+2])CCN1CCOCC1 0.000

#18 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5c(C(=O)NCCN5CCOCC5)cc4[cH]->23)c1 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5cc(C(=O)NCCN5CCOCC5)c43)<-[cH]12 0.000

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c(C(=O)NCCN3CCOCC3)cc3cccnc34)<-[cH]1... 0.000

#21 O=C(NCCN1CCOCC1)c1cc2c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c15)<-[cH]24 0.000

#22 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3c(C(=O)NCCN4CCOCC4)c4cccnc4c4ncccc43)<-[cH]12 0.000

#23 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5c(C(=O)NCCN5CCOCC5)cc43)<-[cH]12 0.000

#24 O=C(NCCN1CCOCC1)c1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#25 O=C(NCCN1CCOCC1)c1cc2c3ncc[cH]2->[Ru+2]2<-[cH]4cnc3c1[cH]->24 0.000

#26 O=C(NCCN1CCOCC1)c1cc2c[cH]3->[Ru+2]4<-[cH]5cnc(c2nc3)c1[cH]->45 0.000

#27 O=C(NCCN1CCOCC1)c1cc2c[cH](->[Ru+2])cnc2c2ncccc12 0.000

Sequential multi-lig (v2) — 234 candidates