Compare #326 — BiometalDB

{"N": 4}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 266 candidates

Pred: C:6(eta)

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.290

#2 Brc1ccc(-c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3[nH]2)c6c45)cc1 0.900

#2 Cc1ccc(C(C)C)[cH]2->[Ru+2]3(<-[cH]12)<-[n]1cccc2c4nc(-c5ccc(Br)cc5)[nH]c4c4ccc[n... 0.010

#3 Brc1ccc(-c2[nH]c3c4cccnc4c4c5ccc[n]4->[Ru+2]<-[n]2c53)cc1 0.017

#3 Brc1ccc(-c2[nH]c3c4ccc[n]5->[Ru+2]6<-[n]7cccc(c7c45)c3[n]->62)cc1 0.130

#3 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3nc... 0.010

#4 Brc1ccc(-c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2])cc1 0.009

#4 Brc1ccc(-c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2])c3[nH]2)cc1 0.040

#4 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[n]3cccc4c5nc(-c6ccc(Br)cc6)[nH]c5c5ccc[n]->2c5c43)... 0.000

#5 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2c3[nH]c(-c4ccc(Br)cc4)nc3c3cccnc3... 0.000

#5 Brc1ccc(-c2[nH]c3c4cccnc4c4c5ccc[n]4->[Ru+2]<-[n]2c53)cc1 0.020

#5 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[n]2cccc3c4nc(-c5ccc(Br)cc5)[nH]c4c4ccc[n]->1c4c32 0.000

#6 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1c(-c2ccc(Br)cc2)[nH]c2c3cccnc3c3ncccc3... 0.000

#6 Brc1ccc(-c2[nH]c3c4ccc[n]5->[Ru+2]<-[n]2c3c2cccnc2c45)cc1 0.020

#7 Brc1ccc(-c2nc3c4c(c5ncccc5c3[nH]2)N=C[CH]2[Ru+2][CH]42)cc1 0.000

#7 Brc1ccc(-c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2])cc1 0.020

#8 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2c3nc(-c4ccc(Br)cc4)[nH]c3c3cccnc3... 0.000

#8 Brc1ccc(-c2nc3c4ccc[n](->[Ru+2])c4c4ncccc4c3[nH]2)cc1 0.010

#9 Brc1ccc2-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH]1[cH]->52)c4[nH]3 0.000

#9 Brc1ccc(-c2nc3c([nH]2)c2c(c4ncccc43)N=C[CH]3[Ru+2][CH]23)cc1 0.000

#10 Brc1ccc(-c2nc3c([nH]2)c2cccnc2c2nc[cH]4->[Ru+2]<-[cH]4c23)cc1 0.000

#10 Brc1ccc(-c2nc3c4c(c5ncccc5c3[nH]2)N=C[CH]2[Ru+2][CH]42)cc1 0.000

#11 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#11 Brc1ccc(-c2nc3c([nH]2)c2ccc[n]4->[Ru+2]5<-[cH]6cnc(c3[cH]->56)c24)cc1 0.000

#12 Brc1ccc2-c3nc4c5ccc[n](->[Ru+2]6<-[cH]1[cH]->62)c5c1ncccc1c4[nH]3 0.000

#12 Brc1ccc(-c2nc3c4ccc[n]5->[Ru+2]6<-[cH]7cnc(c(c3[nH]2)[cH]->67)c45)cc1 0.000

#13 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc(-c6ccc(Br)cc6)[nH]c5c4[cH]->2... 0.000

#13 Brc1ccc(-c2[nH]c3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]5c4c3[n]->62)cc1 0.000

#14 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4c4nc(-c5ccc(Br)cc5)[nH]c4c3[cH]->... 0.000

#14 Brc1ccc(-c2[nH]c3c4c5nc[cH]6->[Ru+2](<-[cH]46)<-[n]2c3c2cccnc25)cc1 0.000

#15 Brc1ccc(-c2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3[nH]2)[cH]->67)cc1 0.000

#15 Brc1ccc(-c2nc3c4cccnc4c4nc[cH]5->[Ru+2]<-[cH]5c4c3[nH]2)cc1 0.000

#16 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5c5[nH]c(-c6ccc(Br)cc6)nc5c43)<-[c... 0.000

#16 Brc1ccc2-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2]3<-[cH]1[cH]->32 0.000

#17 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5c5[nH]c(-c6ccc(Br)cc6)nc5c4[cH]->2... 0.000

#17 Brc1ccc2-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH]1[cH]->52)c4[nH]3 0.000

#18 Brc1ccc2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]1c2)<-[cH]6c5c4[nH]3 0.000

#18 Brc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)[cH]2->[Ru+2]<-[cH]12 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c3[nH]c(-c5ccc(Br)cc5)nc3c3cccnc34)<-... 0.000

#19 Brc1ccc(-c2nc3c([nH]2)c2cccnc2c2nc[cH]4->[Ru+2]<-[cH]4c23)cc1 0.000

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)ccc3Br)<-[cH]... 0.000

#20 Brc1ccc2-c3nc4c5ccc[n](->[Ru+2]6<-[cH]1[cH]->62)c5c1ncccc1c4[nH]3 0.000

#21 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(Br)ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)[cH]->2... 0.000

#21 Brc1ccc(-c2nc3c([nH]2)c2c4nc[cH]5->[Ru+2](<-[cH]6ccnc4c36)<-[cH]25)cc1 0.000

#22 Brc1ccc2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]1c2)<-[cH]5c34 0.000

#22 Brc1ccc(-c2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3[nH]2)[cH]->67)cc1 0.000

#23 Brc1ccc(-c2nc3c4cccnc4c4nc[cH](->[Ru+2])cc4c3[nH]2)cc1 0.000

#23 Brc1ccc2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]1c2)<-[cH]6c5c4[nH]3 0.000

#24 Brc1ccc2-c3nc4c5c[cH](->[Ru+2]6<-[cH]1[cH]->62)cnc5c1ncccc1c4[nH]3 0.000

#24 Brc1ccc(-c2nc3c([nH]2)c2c4ncc[cH]2->[Ru+2]2<-[cH]5cnc4c3[cH]->25)cc1 0.000

#25 Brc1ccc(-c2nc3c4cccnc4c4ncc[cH](->[Ru+2])c4c3[nH]2)cc1 0.000

#25 Brc1ccc2-c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]2c1)<-[cH]6c5c4[nH]3 0.000

#26 Brc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)[cH](->[Ru+2])c1 0.000

#26 Brc1ccc2-c3nc4c5cccnc5c5ncc[cH](->[Ru+2]6<-[cH]1[cH]->62)c5c4[nH]3 0.000

#27 Brc1ccc(-c2nc3c([nH]2)c2c[cH]4->[Ru+2]5<-[cH]6cnc(c2nc4)c3[cH]->56)cc1 0.000

#28 Brc1ccc(-c2nc3c4c[cH](->[Ru+2])cnc4c4ncccc4c3[nH]2)cc1 0.000

#29 Brc1ccc2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]1c2)<-[cH]5c34 0.000

#30 Brc1ccc2-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH]1[cH]->52)c34 0.000

#31 Brc1ccc2-c3nc4c([nH]3)c3cccnc3c3nc[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5c34 0.000

#32 Brc1ccc(-c2nc3c4cccnc4c4nc[cH](->[Ru+2])cc4c3[nH]2)cc1 0.000

#33 Brc1ccc2-c3nc4c5cccnc5c5nc[cH](->[Ru+2]6<-[cH]1[cH]->62)cc5c4[nH]3 0.000

#34 Brc1ccc2-c3nc4c5c[cH](->[Ru+2]6<-[cH]1[cH]->62)cnc5c1ncccc1c4[nH]3 0.000

#35 Brc1ccc(-c2nc3c4cccnc4c4ncc[cH](->[Ru+2])c4c3[nH]2)cc1 0.000

#36 Brc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c[cH]1->[Ru+2] 0.000

#37 Brc1ccc(-c2nc3c([nH]2)c2cccnc2c2ncc[cH](->[Ru+2])c23)cc1 0.000

#38 Brc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)[cH](->[Ru+2])c1 0.000

Sequential multi-lig (v2) — 266 candidates

Pred: {"N": 4}