Compare #776 — BiometalDB

{"N": 6}

Ground Truth

0.500

Single-lig

0.400

Sequential

-0.100

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 4}

#2 Cc1ccc2c(c1)[nH]c1-c3ccc(-c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2]4(<-[n]5ccccc5-c... 0.143

#3 Cc1ccc2nc(-c3ccc(-c4nc5c6ccc[n](->[Ru+2]7<-[n]8ccccc8-c8cccc[n]->78)c6c6ncccc6c5... 0.114

#4 Cc1ccc2nc(-c3ccc(-c4[nH]c5c6ccc[n]7->[Ru+2]8<-[n]9cccc(c9c67)c5[n]->84)cc3)[nH]c... 0.069

#5 Cc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6c(ccc[n]6->[Ru+2]67(<-[n]8ccccc8-c8cccc[n]->68)... 0.053

#6 Cc1ccc2nc(-c3ccc(-c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2]4(<-[n]5ccccc5-c5ccccn5)... 0.007

#7 Cc1ccc2c(c1)[nH]c1-c3ccc(-c4[nH]c5c6ccc[n]7->[Ru+2]8(<-[n]9ccccc9-c9ccccn9)(<-[n... 0.007

#8 Cc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6c(ccc[n]6->[Ru+2]6(<-[n]7ccccc7-c7ccccn7)<-[n]7... 0.003

#9 Cc1ccc2c(c1)[nH]c1-c3ccc(-c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2](<-[n]4ccccc4-c4... 0.002

#10 Cc1ccc2c(c1)[nH]c(-c1ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc1)[n]2->[Ru+2]<-[n]1ccc... 0.000

#11 Cc1cc2[nH]c3-c4ccc(-c5nc6c7cccnc7c7c(ccc[n]7->[Ru+2]7<-[cH]1[cH]->7c2n3)c6[nH]5)... 0.000

#12 Cc1ccc2nc(-c3ccc(-c4[nH]c5c6cccnc6c6nc[cH]7->[Ru+2]8<-[cH]7c6c5[n]->84)cc3)[nH]c... 0.000

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

#14 Cc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6c(ccc[n]6->[Ru+2]6<-[cH]7cnc(-c8ccccn8)c[cH]->6... 0.000

#15 Cc1ccc2nc(-c3ccc(-c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2]4<-[cH]5cnc(-c6ccccn6)c[... 0.000

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

#17 Cc1ccc2nc3-c4ccc(-c5nc6c7cccnc7c7nc[cH]8->[Ru+2](<-[cH]1c2[nH]3)<-[cH]8c7c6[nH]5... 0.000

#18 Cc1cc2[nH]c3-c4ccc(-c5nc6c7cccnc7c7nc[cH](->[Ru+2]8<-[cH]1[cH]->8c2n3)cc7c6[nH]5... 0.000

#19 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c(n1)[cH]->32)nc4 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 Cc1cc2[nH]c3-c4ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)[cH](->[Ru+2]5<-[cH]1[cH]->5c2n... 0.000

#23 Cc1ccc2nc(-c3ccc4-c5nc6c([nH]5)c5cccnc5c5ncc[cH](->[Ru+2]7<-[cH]3[cH]->74)c56)[n... 0.000

#24 Cc1cc2[nH]c(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)nc2[cH](->[Ru+2]2<-[cH]3ccn... 0.000

#25 Cc1cc2[nH]c3-c4ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)[cH]5->[Ru+2](<-[cH]1cc2n3)<-[c... 0.000

#26 Cc1cc2[nH]c(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)nc2c[cH]1->[Ru+2] 0.000

#27 Cc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]8cccnc8-c8ccccn8)<-[cH]7c... 0.000

#28 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cn2)nc1 0.000

#29 Cc1cc2[nH]c(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)nc2[cH]2->[Ru+2](<-[cH]3ccc... 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": 15}