Compare #677 — BiometalDB

{"N": 2}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 2}

#2 Cc1ccnc(-c2cc(C[NH2]->[Ir+3]<-[n]3ccccc3-c3[c-]cccc3)ccn2)c1 0.000

#3 Cc1ccnc(-c2cc(CN)ccn2)[cH]1->[Ir+3] 0.000

#4 Cc1cc(-c2cc(CN)ccn2)nc[cH]1->[Ir+3] 0.000

#5 Cc1cc[n](->[Ir+3]2<-[cH]3ccnc(-c4[c-]cccc4)[cH]->23)c(-c2cc(CN)ccn2)c1 0.000

#6 [c-]1cc[cH]2->[Ir+3]3<-[cH]4ccnc(-c1c2)[cH]->34 0.000

#7 Cc1ccnc(-c2cc(CN)cc[n]2->[Ir+3]2<-[cH]3cc[c-]c(-c4ccccn4)[cH]->23)c1 0.000

#8 [c-]1ccccc1-c1c[cH]2->[Ir+3]<-[cH]2cn1 0.000

#9 Cc1cc(-c2cc(CN)ccn2)nc[cH]1->[Ir+3]1<-[cH]2[c-]c(-c3ccccn3)cc[cH]->12 0.000

#10 Cc1ccnc(-c2cc(CN)ccn2)[cH]1->[Ir+3]1<-[cH]2[c-]c(-c3ccccn3)cc[cH]->12 0.000

#11 Cc1ccnc(-c2cc(CN)ccn2)[cH]1->[Ir+3]1<-[cH]2ccnc(-c3[c-]cccc3)[cH]->12 0.000

#12 Cc1ccnc(-c2nccc(CN)[cH]2->[Ir+3]2<-[cH]3c[c-]c(-c4ccccn4)c[cH]->23)c1 0.000

#13 Cc1ccnc(-c2nccc(CN)[cH]2->[Ir+3]2<-[cH]3ccnc(-c4[c-]cccc4)[cH]->23)c1 0.000

#14 Cc1cc(-c2cc(CN)ccn2)nc[cH]1->[Ir+3]1<-[cH]2cnc(-c3[c-]cccc3)c[cH]->12 0.000

#15 Cc1ccnc(-c2cc(CN)ccn2)[cH]1->[Ir+3]1<-[cH]2cc[c-]c(-c3ccccn3)[cH]->12 0.000

#16 [C-]1=C(c2ccccn2)C=C[CH]2[Ir+3][CH]12 0.000

#17 [Ir+3]<-[cH]1c[c-]c(-c2ccccn2)cc1 0.000

#18 [c-]1ccccc1-c1cc[cH](->[Ir+3]2<-[cH]3[c-]c(-c4ccccn4)cc[cH]->23)cn1 0.000

#19 [c-]1cc[cH](->[Ir+3]2<-[cH]3c[c-]c(-c4ccccn4)c[cH]->23)cc1-c1ccccn1 0.000

#20 [c-]1ccccc1-c1nccc[cH]1->[Ir+3]1<-[cH]2[c-]c(-c3ccccn3)cc[cH]->12 0.000

#21 [c-]1c[cH]2->[Ir+3](<-[cH]3cccnc3-c3[c-]cccc3)<-[cH]2cc1-c1ccccn1 0.000

#22 [c-]1ccccc1-c1c[cH](->[Ir+3]2<-[cH]3c[c-]c(-c4ccccn4)c[cH]->23)ccn1 0.000

#23 [c-]1c[cH](->[Ir+3]2<-[cH]3cc[c-]c(-c4ccccn4)[cH]->23)ccc1-c1ccccn1 0.000

#24 [c-]1ccccc1-c1c[cH]2->[Ir+3](<-[cH]3cccnc3-c3[c-]cccc3)<-[cH]2cn1 0.000

#25 [c-]1ccccc1-c1c[cH](->[Ir+3]2<-[cH]3cc[c-]c(-c4ccccn4)[cH]->23)ccn1 0.000

#26 [c-]1ccc[cH](->[Ir+3]2<-[cH]3[c-]c(-c4ccccn4)cc[cH]->23)c1-c1ccccn1 0.000

#27 [C-]1=C(c2ccccn2)[CH]2[CH](C=C1)[Ir+3]21[CH]2C=C[C-]=C(c3ccccn3)[CH]21 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"O": 2, "N": 2}