Compare #853 — BiometalDB

{"N": 6}

Ground Truth

0.500

Single-lig

0.500

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

#2 Oc1cccc2ccc(C3=NC4c5ccc[n]6->[Ru+2]<-[n]7cccc(c7-c56)C4N3)nc12 0.707

#3 Oc1cccc2ccc3C4=[N]5->[Ru+2](<-[n]6cccc7c6-c6ncccc6C(N4)C75)<-[n]3c12 0.020

#4 Oc1cccc2ccc3C4=NC5c6ccc[n]7->[Ru+2](<-[n]8cccc(c8-c67)C5N4)<-[n]3c12 0.005

#5 Oc1cccc2ccc3C4=NC5c6ccc[n]7->[Ru+](<-[n]3c12)<-[NH]4C5c1cccnc1-c67 0.002

#6 Oc1cccc2ccc3C4=NC5c6ccc[n](->[Ru+2]7(<-[n]8cccc9ccc%10cccnc%10c98)(<-[n]8cccc9cc... 0.001

#7 Oc1cccc2ccc(C3=NC4c5ccc[n]6->[Ru+2]7<-[n]8cccc(c8-c56)C4[NH]->73)nc12 0.000

#8 Oc1cccc2ccc3C4=NC5c6ccc[n](->[Ru+2](<-[n]7cccc8ccc9cccnc9c87)(<-[n]7cccc8ccc9ccc... 0.000

#9 Oc1c2nc(C3=NC4c5cccnc5-c5ncccc5C4N3)ccc2c[cH]2->[Ru+2]<-[cH]12 0.000

#10 Oc1cccc2ccc(C3=NC4c5cccnc5-c5c(ccc[n]5->[Ru+2]5<-[cH]6cnc7c8ncccc8ccc7[cH]->56)C... 0.000

#11 Oc1c[cH]2->[Ru+2]3<-[cH]2c2ccc(C4=NC5c6cccnc6-c6ncccc6C5N4)[n]->3c12 0.000

#12 Oc1c2c3ccc(C4=NC5c6cccnc6-c6ncccc6C5N4)[n]2->[Ru+2]2<-[cH](c3)[cH]->21 0.000

#13 Oc1cccc2ccc(C3=NC4c5cccnc5-c5ncccc5C4[NH]3->[Ru+2])nc12 0.000

#14 Oc1cccc2c1nc(C1=NC3c4cccnc4-c4ncccc4C3N1)[cH]1->[Ru+2](<-[cH]21)<-[n]1cccc2ccc3c... 0.000

#15 Oc1cccc2ccc(C3=NC4c5cccnc5-c5ncccc5C4[NH]3->[Ru+2]<-[n]3cccc4ccc5cccnc5c43)nc12 0.000

#16 Oc1cccc2ccc(C3=NC4c5cccnc5-c5ncccc5C4N3)[n](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]... 0.000

#17 Oc1cccc2ccc(C3=NC4c5cccnc5-c5ncccc5C4[NH]3->[Ru+2](<-[n]3cccc4ccc5cccnc5c43)<-[n... 0.000

#18 [Ru+2]<-[cH]1ccnc2c3ncccc3ccc21 0.000

#19 Oc1c2nc3C4=NC5c6c(ncc[cH]6->[Ru+2]6<-[cH](cc2cc3)[cH]->61)-c1ncccc1C5N4 0.000

#20 Oc1cccc2c1nc1C3=NC4c5cccnc5-c5nc[cH](->[Ru+2]6<-[cH]1[cH]->62)cc5C4N3 0.000

#21 Oc1c2nc3C4=NC5c6c(nc[cH]7->[Ru+2](<-[cH]1ccc2cc3)<-[cH]67)-c1ncccc1C5N4 0.000

#22 Oc1c[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5ccc43)<-[cH]2c2ccc(C3=NC4c5cccnc5-c5ncccc5... 0.000

#23 Oc1cccc2c1nc(C1=NC3c4cccnc4-c4ncccc4C3N1)[cH]1->[Ru+2](<-[cH]3cc4cccnc4c4ncccc43... 0.000

#24 Oc1c[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)cc2ccc(C3=NC4c5cccnc5-c5ncccc5... 0.000

#25 Oc1c[cH]2->[Ru+2]3<-[cH]4cc(c1nc4C1=NC4c5cccnc5-c5ncccc5C4N1)[cH]->32 0.000

#26 Oc1cccc2c[cH]3->[Ru+2]4<-[cH]5cnc6c([cH]->45)C4NC(c3nc12)=NC4c1cccnc1-6 0.000

#27 Oc1cccc2ccc(C3=NC4c5cccnc5-c5nc[cH]6->[Ru+2](<-[cH]7ccnc8c9ncccc9ccc87)<-[cH]6c5... 0.000

#28 Oc1cccc2c[cH]3->[Ru+2]4<-[cH]5cnc6c([cH]->45)C4N=C(c3nc12)NC4c1cccnc1-6 0.000

#29 Oc1cccc2c1nc(C1=NC3c4cccnc4-c4ncccc4C3N1)[cH]1->[Ru+2](<-[cH]3cnc4c(ccc5cccnc54)... 0.000

#30 Oc1cccc2c[cH](->[Ru+2])c(C3=NC4c5cccnc5-c5ncccc5C4N3)nc12 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 12}