Compare #752 — BiometalDB

{"N": 3}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

#2 c1cc2ccc3ccc[n]4->[Ru+2]<-[n](c1)c2c34 0.967

#3 CC(=O)OCC1C(OC(C)=O)OC(n2cc[n+](C)[c-]2->[Ru+2]2<-[n]3cccc4ccc5ccc[n]->2c5c43)C(... 0.583

#4 [Ru+2]<-[n]1cccc2ccc3cccnc3c21 0.007

#5 C1=Nc2c(ccc3cccnc23)[CH]2[Ru+2][CH]12 0.000

#6 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)c1 0.000

#7 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c(ccc5cccnc54)c3)<-[cH]12 0.000

#8 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2c3cccnc3c3ncccc3[cH]->12 0.000

#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#10 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc4cccnc4c4ncccc43)<-[cH]12 0.000

#11 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](c2c1)[cH]->5c3c4 0.000

#12 c1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#13 [Ru+2]<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

#14 [Ru+2]<-[cH]1cc2cccnc2c2ncccc21 0.000

#15 CC(=O)OCC1C(OC(C)=O)C(OC(C)=O)C([n+]2[c-]n(C)cc2)[O](->[Ru+2])C1OC(C)=O 0.000

#16 CC(=O)OCC1C(OC(C)=O)C(OC(C)=O)C([n+]2[c-]n(C)cc2)[O]2->[Ru+2]<-[O]=C(C)OC12 0.000

#17 CC(=O)OC1C2COC(C)=[O]->[Ru+2]<-[O](C2OC(C)=O)C([n+]2[c-]n(C)cc2)C1OC(C)=O 0.000

#18 CC(=O)OCC1C(OC(C)=[O]->[Ru+2])OC([n+]2[c-]n(C)cc2)C(OC(C)=O)C1OC(C)=O 0.000

#19 CC(=O)OCC1C2OC(C)=[O]->[Ru+2]<-[O]=C(C)OC(C1OC(C)=O)C([n+]1[c-]n(C)cc1)O2 0.000

#20 CC(=O)OCC1C2OC(C)=[O]->[Ru+2]<-[O]=C(C)OC1C(OC(C)=O)C([n+]1[c-]n(C)cc1)O2 0.000

#21 CC(=O)OCC1C(OC(C)=O)OC([n+]2[c-]n(C)cc2)C2OC(C)=[O]->[Ru+2]<-[O]=C(C)OC12 0.000

#22 CC(=O)OC1OC([n+]2[c-]n(C)cc2)C(OC(C)=O)C2OC(C)=[O]->[Ru+2]<-[O]=C(C)OCC12 0.000

#23 CC(=O)OCC1C2OC(C)=[O]->[Ru+2]<-[O](C(C)=O)C(C1OC(C)=O)C([n+]1[c-]n(C)cc1)O2 0.000

#24 CC(=O)OCC1C(OC(C)=O)OC([n+]2[c-]n(C)cc2)C2OC(C)=[O]->[Ru+2]<-[O](C(C)=O)C12 0.000

#25 CC(=O)OC1C2COC(C)=[O]->[Ru+2]<-[O](C(C)=O)C2OC([n+]2[c-]n(C)cc2)C1OC(C)=O 0.000

#26 CC(=O)OCC1C2OC(C)=[O]->[Ru+2]<-[O](C(C)=O)C1C(OC(C)=O)C([n+]1[c-]n(C)cc1)O2 0.000

#27 CC(=O)OC1OC([n+]2[c-]n(C)cc2)C(OC(C)=O)C2[O](->[Ru+2]<-[O]=C(C)OCC12)C(C)=O 0.000

#28 CC(=O)OC1C2C[O](->[Ru+2]<-[O]=C(C)OC2OC([n+]2[c-]n(C)cc2)C1OC(C)=O)C(C)=O 0.000

#29 CC(=O)OC1OC([n+]2[c-]n(C)cc2)C(OC(C)=O)C(OC(C)=O)C1C[O](->[Ru+2])C(C)=O 0.000

#30 CC(=O)OCC1C(OC(C)=O)OC([n+]2[c-]n(C)cc2)C([O](->[Ru+2])C(C)=O)C1OC(C)=O 0.000

Sequential multi-lig (v2) — 261 candidates