Compare #777 — BiometalDB

{"N": 6}

Ground Truth

0.500

Single-lig

0.500

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 4}

#2 Fc1ccc2nc(-c3ccc(-c4nc5c6ccc[n]7->[Ru+2]8(<-[n]9ccccc9-c9cccc[n]->89)<-[n]8cccc(... 0.063

#3 Fc1ccc2c(c1)[nH]c1-c3ccc(-c4[nH]c5c6ccc[n]7->[Ru+2](<-[n]12)<-[n]4c5c1cccnc1c67)... 0.004

#4 Fc1ccc2c(c1)[nH]c1-c3ccc(-c4[nH]c5c6cccnc6c6c7ccc[n]6->[Ru+2](<-[n]6ccccc6-c6ccc... 0.000

#5 Fc1ccc2c(c1)[nH]c(-c1ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc1)[n]2->[Ru+2]<-[n]1ccc... 0.000

#6 Fc1ccc2c(c1)[nH]c1-c3ccc(-c4nc5c6cccnc6c6c(ccc[n]6->[Ru+2](<-[n]6ccccc6-c6ccccn6... 0.000

#7 Fc1ccc2nc(-c3ccc(-c4nc5c6c(c7ncccc7c5[nH]4)N=C[CH]4[Ru+2][CH]64)cc3)[nH]c2c1 0.000

#8 Fc1cc2[nH]c3-c4ccc(-c5nc6c7cccnc7c7c(ccc[n]7->[Ru+2]7<-[cH]1[cH]->7c2n3)c6[nH]5)... 0.000

#9 Fc1ccc2nc(-c3ccc(-c4[nH]c5c6cccnc6c6c7ccc[n]6->[Ru+2](<-[n]6ccccc6-c6ccccn6)<-[n... 0.000

#10 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

#11 Fc1ccc2c(c1)[nH]c(-c1ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc1)[n]2->[Ru+2](<-[n]1cc... 0.000

#12 Fc1ccc2nc(-c3ccc(-c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2]4<-[cH]5cnc(-c6ccccn6)c[... 0.000

#13 Fc1ccc2nc(-c3ccc(-c4nc5c([nH]4)c4cccnc4c4nc[cH]6->[Ru+2](<-[cH]6c45)<-[n]4ccccc4... 0.000

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

#15 Fc1cc2[nH]c3-c4ccc(-c5nc6c7cccnc7c7ncc[cH](->[Ru+2]8<-[cH]1[cH]->8c2n3)c7c6[nH]5... 0.000

#16 Fc1ccc2nc(-c3ccc(-c4nc5c([nH]4)c4c6ncc[cH]4->[Ru+2]4<-[cH]7cnc6c5[cH]->47)cc3)[n... 0.000

#17 Fc1cc2[nH]c3-c4ccc(-c5nc6c7c[cH](->[Ru+2]8<-[cH]1[cH]->8c2n3)cnc7c1ncccc1c6[nH]5... 0.000

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

#19 Fc1ccc2nc(-c3ccc4-c5nc6c7cccnc7c7nc[cH]8->[Ru+2](<-[cH]3c4)<-[cH]8c7c6[nH]5)[nH]... 0.000

#20 [Ru+2]<-[cH]1ccnc(-c2ccccn2)c1 0.000

#21 c1c[cH]2->[Ru+2]3<-[cH]4ccnc(-c(c2)n1)[cH]->34 0.000

#22 Fc1cc2[nH]c3-c4ccc(-c5nc6c([nH]5)c5cccnc5c5nc[cH]7->[Ru+2](<-[cH]1cc2n3)<-[cH]7c... 0.000

#23 Fc1ccc2nc(-c3ccc4-c5nc6c7cccnc7c7ncc[cH](->[Ru+2]8<-[cH]3[cH]->84)c7c6[nH]5)[nH]... 0.000

#24 Fc1ccc2nc(-c3ccc4-c5nc6c([nH]5)c5cccnc5c5nc[cH]7->[Ru+2](<-[cH]3c4)<-[cH]7c56)[n... 0.000

#25 Fc1cc2[nH]c(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)nc2c[cH]1->[Ru+2] 0.000

#26 Fc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]8cccnc8-c8ccccn8)<-[cH]7c... 0.000

#27 Fc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6nc[cH](->[Ru+2]7<-[cH]8cnc(-c9ccccn9)c[cH]->78)... 0.000

#28 Fc1cc2[nH]c(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)nc2c[cH]1->[Ru+2]1<-[cH]2cc... 0.000

#29 Fc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)[cH]4->[Ru+2](<-[cH]5ccc(-c6ccccn... 0.000

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

#31 Fc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)c[cH]3->[Ru+2]3<-[cH]4cnc(-c5cccc... 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"N": 12}