Compare #775 — BiometalDB

{"N": 6}

Ground Truth

1.000

Single-lig

0.400

Sequential

-0.600

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

#2 COc1ccc2nc(-c3ccc(-c4nc5c6ccc[n]7->[Ru+2]<-[n]8cccc(c5[nH]4)c8c67)cc3)[nH]c2c1 0.860

#3 COc1ccc2nc(-c3ccc(-c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2]4<-[n]5ccccc5-c5cccc[n]... 0.335

#4 COc1ccc2c(c1)[nH]c(-c1ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc1)[n]2->[Ru+2]1<-[n]2c... 0.331

#5 COc1ccc2c(c1)[nH]c1-c3ccc(-c4nc5c6cccnc6c6c(ccc[n]6->[Ru+2]<-[n]12)c5[nH]4)cc3 0.053

#6 COc1ccc2c(c1)[nH]c(-c1ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc1)[n]2->[Ru+2] 0.013

#7 COc1ccc2nc(-c3ccc(-c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2]4(<-[n]5ccccc5-c5ccccn5... 0.007

#8 COc1ccc2c(c1)[nH]c1-c3ccc(-c4[nH]c5c6ccc[n]7->[Ru+2](<-[n]12)<-[n]4c5c1cccnc1c67... 0.005

#9 COc1ccc2c(c1)[nH]c(-c1ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc1)[n]2->[Ru+2]<-[n]1cc... 0.000

#10 COc1cc2[nH]c(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)nc2[cH]2->[Ru+2]<-[cH]12 0.000

#11 COc1ccc2nc(-c3ccc(-c4nc5c6c(c7ncccc7c5[nH]4)N=C[CH]4[Ru+2][CH]64)cc3)[nH]c2c1 0.000

#12 COc1ccc2nc(-c3ccc(-c4[nH]c5c6cccnc6c6nc[cH]7->[Ru+2]8<-[cH]7c6c5[n]->84)cc3)[nH]... 0.000

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

#14 COc1ccc2nc(-c3ccc(-c4[nH]c5c6ccc[n]7->[Ru+2](<-[n]8ccccc8-c8ccccn8)<-[n]4c5c4ccc... 0.000

#15 COc1ccc2nc3-c4ccc(-c5nc6c7cccnc7c7nc[cH]8->[Ru+2](<-[cH]1c2[nH]3)<-[cH]8c7c6[nH]... 0.000

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

#17 COc1cc2[nH]c3-c4ccc(-c5nc6c7c[cH](->[Ru+2]8<-[cH]1[cH]->8c2n3)cnc7c1ncccc1c6[nH]... 0.000

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

#19 COc1ccc2nc(-c3ccc4-c5nc6c7cccnc7c7nc[cH]8->[Ru+2](<-[cH]3c4)<-[cH]8c7c6[nH]5)[nH... 0.000

#20 COc1cc2[nH]c3-c4ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)c[cH]4->[Ru+2]4<-[cH]1[cH]->4c... 0.000

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

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

#23 COc1ccc2nc(-c3ccc4-c5nc6c([nH]5)c5cccnc5c5ncc[cH](->[Ru+2]7<-[cH]3[cH]->74)c56)[... 0.000

#24 COc1cc2[nH]c(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)nc2[cH](->[Ru+2]2<-[cH]3cn... 0.000

#25 COc1ccc2nc(-c3ccc4-c5nc6c7c[cH](->[Ru+2]8<-[cH]3[cH]->84)cnc7c3ncccc3c6[nH]5)[nH... 0.000

#26 COc1cc2[nH]c(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)nc2[cH]2->[Ru+2](<-[cH]3cc... 0.000

#27 COc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]8ccnc(-c9ccccn9)c8)<-[cH... 0.000

#28 COc1ccc2nc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)[nH]c2[cH]1->[Ru+2]1<-[cH]2c... 0.000

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