Compare #1712 — BiometalDB

{"N": 5}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 2}

#2 c1cnc2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3nc2c1)c6c45 0.993

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.628

#4 c1cnc2c(c1)c1c3c4ccc[n](->[Ru+2]5<-[n]3c3cccnc3[n]->51)c42 0.086

#5 c1cnc2c(c1)c1nc3c4ccc[n]3->[Ru+2]<-[n]4c1c1cccnc12 0.086

#6 c1cnc2c(c1)nc1c3ccc[n]4->[Ru+2]5<-[n]6cccc(c6c34)c1[n]->52 0.036

#7 c1cnc2c(c1)c1nc3ncccc3[n]3->[Ru+2]<-[n]4cccc(c24)c13 0.023

#8 c1cnc2c(c1)c1c3nc4ncccc4[n]1->[Ru+2]<-[n]1cccc3c21 0.003

#9 C1=Nc2c(c3nc4ncccc4nc3c3cccnc23)[CH]2[Ru+2][CH]12 0.000

#10 c1cnc2nc3c(nc2c1)c1ccc[n]2->[Ru+2]4<-[cH]5cnc(c3[cH]->45)c12 0.000

#11 c1cnc2c(c1)nc1c3cccnc3c3nc[cH]4->[Ru+2]5<-[cH]4c3c1[n]->52 0.000

#12 c1cnc2c(c1)c1nc3c4ccc[n]3->[Ru+2]3<-[cH]5cnc2c(c1n4)[cH]->35 0.000

#13 c1cnc2c(c1)c1nc3nc[cH]4->[Ru+2]5<-[cH]4c3nc1c1ccc[n]->5c12 0.000

#14 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc6cccnc6nc5c4[cH]->23)c1 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc6ncccc6nc5c4[cH]->23)c1 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc4nc5c6cccnc6c6ncccc6c5nc4[cH]->23)c1 0.000

#17 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc4nc5c6cccnc6c6ncccc6c5nc43)<-[cH]12 0.000

#18 [Ru+2]<-[cH]1ccnc2c3ncccc3c3nc4cccnc4nc3c21 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c3nc5cccnc5nc3c3cccnc34)<-[cH]12 0.000

#20 [Ru+2]<-[cH]1cnc2nc3c4cccnc4c4ncccc4c3nc2c1 0.000

#21 c1cnc2c(c1)c1nc3c4ncc[cH]3->[Ru+2]3<-[cH]5cnc2c(c1n4)[cH]->35 0.000

#22 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4c4nc5ncccc5nc4c3[cH]->12 0.000

#23 c1cnc2c(c1)c1nc3ncc[cH]4->[Ru+2]5<-[cH]6cnc2c(c1nc34)[cH]->56 0.000

#24 c1cnc2nc3c(nc2c1)c1c[cH]2->[Ru+2]4<-[cH]5cnc(c1nc2)c3[cH]->45 0.000

#25 c1cnc2c(c1)c1nc3c4nc[cH]5->[Ru+2](<-[cH]6ccnc2c6c1n4)<-[cH]35 0.000

#26 c1cnc2c(c1)c1nc3nc[cH]4->[Ru+2]5<-[cH]6ccnc2c6c1nc3[cH]->54 0.000

#27 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]5<-[cH]6cnc2c(c1nc3nc4)[cH]->56 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"N": 4}