Compare #550 — BiometalDB

{"O": 1, "N": 4}

Ground Truth

0.300

Single-lig

0.000

Sequential

-0.300

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 4}

#2 O=[N+]([O-])c1ccc(/C=C/c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2]2(<-[n]3cccc4c3c3nc... 0.024

#3 O=[N+]([O-])c1ccc([CH]2[Ru+2][CH]2c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 0.006

#4 O=[N+]([O-])c1ccc(/C=C/c2[nH]c3c4cccnc4c4c5ccc[n]4->[Ru+2]46(<-[n]7cccc8c9[nH]c(... 0.002

#5 O=[N+]([O-])c1ccc(/C=C/c2nc3c4ccc[n](->[Ru+2]<-[n]5c(/C=C/c6ccc([N+](=O)[O-])cc6... 0.001

#6 O=[N+]([O-])c1ccc(/C=C/c2nc3c4ccc[n](->[Ru+2]5(<-[n]6cccc7c6c6ncccc6c6[nH]c(/C=C... 0.000

#7 O=[N+]([O-])c1ccc(/C=C/c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2]2<-[n]3cccc4c5[nH]c... 0.000

#8 O=[N+]1[O][Ru+]2<-[n]3cccc4c5[nH]c(/C=C/c6ccc1cc6)[n]->2c5c1cccnc1c43 0.000

#9 O=[N+]([O-])c1ccc(/C=C/c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4<-[n]5cccc6c7[nH]c(/C=C/... 0.000

#10 O=[N+]([O-])c1ccc(/C=C/c2nc3c4ccc[n](->[Ru+2]5<-[n]6cccc7c8[nH]c(/C=C/c9ccc([N+]... 0.000

#11 O=[N+]([O-])c1ccc(/C=C/c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+]2[O][N+](=O)c3ccc(/C... 0.000

#12 O=[N+]([O-])c1ccc(/C=C/c2nc3c4cccnc4c4c(ccc[n]4->[Ru+]4[O][N+](=O)c5ccc(/C=C/c6[... 0.000

#13 O=[N+]([O-])c1ccc(/C=C/c2nc3c4ccc[n](->[Ru+2](<-[n]5c(/C=C/c6ccc([N+](=O)[O-])cc... 0.000

#14 O=[N+]([O-])c1ccc(/C=C/c2[nH]c3c4ccc[n]5->[Ru+]([O][N+](=O)c6ccc(/C=C/c7nc8c9ccc... 0.000

#15 O=[N+]([O-])c1ccc(/C=C/c2nc3c4ccc[n](->[Ru+][O][N+](=O)c5ccc(/C=C/c6nc7c8cccnc8c... 0.000

#16 O=[N+]([O-])c1ccc(/C=C/c2nc3c4ccc[n](->[Ru+2](<-[n]5cccc6c7[nH]c(/C=C/c8ccc([N+]... 0.000

#17 O=[N+]([O-])c1ccc(/C=C/c2nc3c4ccc[n](->[Ru+2](<-[n]5cccc6c7nc(/C=C/c8ccc([N+](=O... 0.000

#18 O=[N+]([O-])c1ccc(/C=C/c2nc3c4c[cH](->[Ru+2])cnc4c4ncccc4c3[nH]2)cc1 0.000

#19 O=[N+]([O-])c1ccc2/C=C/c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]2c1)<-[cH]6c5c4[nH]3 0.000

#20 O=[N+]([O-])c1ccc(/C=C/c2nc3c([nH]2)c2c4nc[cH]5->[Ru+2](<-[cH]6ccnc4c36)<-[cH]25... 0.000

#21 O=[N+]([O-])c1ccc(/C=C/c2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3[nH]2)[cH]->67... 0.000

#22 O=[N+]([O-])c1ccc2/C=C/c3nc4c5cccnc5c5ncc[cH](->[Ru+2]6<-[cH]2[cH]->61)c5c4[nH]3 0.000

#23 O=[N+]([O-])c1ccc2/C=C/c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH]2[cH]->51)c... 0.000

#24 O=[N+]([O][Ru][O][N+](=O)c1ccc(/C=C/c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1)c1ccc(/C=C/... 0.000

#25 O=[N+]([O-])c1ccc(/C=C/c2nc3c4cccnc4c4nc[cH]5->[Ru+2](<-[cH]6cc(/C=C/c7nc8c9cccn... 0.000

#26 O=[N+]([O-])c1ccc(/C=C/c2nc3c4c[cH](->[Ru+2]5<-[cH]6cnc7c8ncccc8c8nc(/C=C/c9ccc(... 0.000

#27 O=[N+]([O-])c1ccc(/C=C/c2nc3c4cccnc4c4ncccc4c3[nH]2)[cH](->[Ru+2]2<-[cH]3c(/C=C/... 0.000

#28 O=[N+]([O-])c1ccc(/C=C/c2nc3c([nH]2)c2cccnc2c2ncc[cH](->[Ru+2]4<-[cH]5cnc6c7nccc... 0.000

#29 O=[N+]([O-])c1ccc(/C=C/c2nc3c([nH]2)c2cccnc2c2ncc[cH](->[Ru+2]4<-[cH]5c(/C=C/c6n... 0.000

#30 O=[N+]([O-])c1ccc(/C=C/c2nc3c4cccnc4c4nc[cH](->[Ru+2]5<-[cH]6c(/C=C/c7nc8c9cccnc... 0.000

Sequential multi-lig (v2) — 261 candidates