Compare #778 — BiometalDB

{"N": 6}

Ground Truth

0.400

Single-lig

0.333

Sequential

-0.067

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 5}

#2 Brc1ccc2c(c1)[nH]c1-c3ccc(-c4[nH]c5c6ccc[n]7->[Ru+2]8(<-[n]9ccccc9-c9cccc[n]->89... 0.043

#3 Brc1ccc2c(c1)[nH]c1-c3ccc(-c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2](<-[n]4ccccc4-c... 0.001

#4 Brc1ccc2c(c1)[nH]c1-c3ccc(-c4[nH]c5c6cccnc6c6c7ccc[n]6->[Ru+2](<-[n]6ccccc6-c6cc... 0.000

#5 Brc1ccc2c(c1)[nH]c1-c3ccc(-c4nc5c6ccc[n](->[Ru+2](<-[n]7ccccc7-c7ccccn7)(<-[n]7c... 0.000

#6 Brc1ccc2c(c1)[nH]c1-c3ccc(-c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2](<-[n]4ccccc4-c... 0.000

#7 Brc1ccc2nc(-c3ccc(-c4nc5c([nH]4)c4c(c6ncccc65)N=C[CH]5[Ru+2][CH]45)cc3)[nH]c2c1 0.000

#8 Brc1ccc2nc(-c3ccc(-c4nc5c6ccc[n](->[Ru+2]<-[n]7ccccc7-c7ccccn7)c6c6ncccc6c5[nH]4... 0.000

#9 Brc1ccc2c(c1)[nH]c1-c3ccc(-c4nc5c6ccc[n](->[Ru+2](<-[n]7ccccc7-c7ccccn7)<-[n]12)... 0.000

#10 Brc1ccc2nc(-c3ccc4-c5[nH]c6c7cccnc7c7ncccc7c6[n]5->[Ru+2]5<-[cH]3[cH]->54)[nH]c2... 0.000

#11 Brc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)[cH]4->[Ru+2](<-[cH]34)<-[n]3ccc... 0.000

#12 [Ru+2]<-[cH]1cccnc1-c1ccccn1 0.000

#13 Brc1cc2[nH]c3-c4ccc(-c5nc6c([nH]5)c5cccnc5c5nc[cH]7->[Ru+2](<-[cH](c1)c2n3)<-[cH... 0.000

#14 Brc1cc2[nH]c3-c4ccc(-c5nc6c7cccnc7c7ncc[cH](->[Ru+2]8<-[cH]1[cH]->8c2n3)c7c6[nH]... 0.000

#15 Brc1cc2[nH]c(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)nc2[cH](->[Ru+2])c1 0.000

#16 Brc1cc2[nH]c3-c4ccc(-c5nc6c7cccnc7c7nc[cH]8->[Ru+2](<-[cH]1cc2n3)<-[cH]8c7c6[nH]... 0.000

#17 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c(n1)[cH]->32)nc4 0.000

#18 Brc1ccc2nc(-c3ccc(-c4nc5c([nH]4)c4c[cH]6->[Ru+2]7<-[cH]8cnc(c4nc6)c5[cH]->78)cc3... 0.000

#19 Brc1ccc2nc(-c3ccc4-c5nc6c7cccnc7c7nc[cH]8->[Ru+2](<-[cH]4c3)<-[cH]8c7c6[nH]5)[nH... 0.000

#20 Brc1ccc2nc(-c3ccc4-c5nc6c7cccnc7c7nc[cH]8->[Ru+2](<-[cH]3c4)<-[cH]8c7c6[nH]5)[nH... 0.000

#21 Brc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]8ccc(-c9ccccn9)nc8)<-[cH... 0.000

#22 Brc1ccc2nc(-c3ccc4-c5nc6c7c[cH](->[Ru+2]8<-[cH]3[cH]->84)cnc7c3ncccc3c6[nH]5)[nH... 0.000

#23 Brc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)[nH]c2[cH]1->[Ru+2]1<-[cH]2c... 0.000

#24 Brc1cc2[nH]c(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)nc2[cH]2->[Ru+2](<-[cH]3cc... 0.000

#25 Brc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]8ccnc(-c9ccccn9)c8)<-[cH... 0.000

#26 Brc1cc2[nH]c(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)nc2[cH]2->[Ru+2](<-[cH]3cc... 0.000

#27 Brc1cc2[nH]c(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)nc2c[cH]1->[Ru+2]1<-[cH]2c... 0.000

#28 Brc1cc2[nH]c(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)nc2[cH]2->[Ru+2](<-[cH]3cc... 0.000

#29 Brc1ccc2nc(-c3ccc(-c4nc5c([nH]4)c4cccnc4c4nc[cH]6->[Ru+2](<-[cH]7ccnc(-c8ccccn8)... 0.000

#30 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3cn2)nc1 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 18}