Compare #666 — BiometalDB

{"O": 1, "N": 5}

Ground Truth

0.333

Single-lig

0.385

Sequential

+0.051

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 1}

#2 [Ir+3]<-[n]1cccc2c3nc4ccccc4nc3c3cccnc3c21 0.000

#3 c1cnc2c(c1)c1nc3c4cc[cH]5->[Ir+3](<-[cH]35)<-[n]3cccc(c1n4)c23 0.000

#4 c1cnc2c(c1)c1nc3c[cH]4->[Ir+3]5<-[cH]4cc3nc1c1ccc[n]->5c12 0.000

#5 [Ir+3]<-[cH]1ccc2nc3c4cccnc4c4ncccc4c3nc2c1 0.000

#6 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)[n](->[Ir+3](<-[n]3c(-c4[c-]ccs4)n(Cc4ccc(C(F)(F)... 0.000

#7 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)[n](->[Ir+3](<-[n]3cccc4c5nc6ccccc6nc5c5cccnc5c43... 0.000

#8 c1cnc2c(c1)c1nc3cc[cH]4->[Ir+3]5<-[cH]6cnc2c(c6)c1nc3[cH]->54 0.000

#9 c1cnc2c(c1)c1nc3c4cc[cH]5->[Ir+3](<-[cH]6cnc2c(c6)c1n4)<-[cH]35 0.000

#10 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)nc3cc[cH]4->[Ir+3]<-[cH]4c32)cc1 0.000

#11 FC(F)(F)c1ccc2Cn3c(-c4[c-][cH](->[Ir+3]5<-[cH]2[cH]->51)cs4)nc1ccccc13 0.000

#12 FC(F)(F)c1ccc(Cn2c3-c4[c-][cH](->[Ir+3]5<-[cH]6cc(n3)c2c[cH]->56)cs4)cc1 0.000

#13 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)[n](->[Ir+3]3(<-[n]4c(-c5[c-]ccs5)n(Cc5ccc(C(F)(F... 0.000

#14 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)nc3cc[cH](->[Ir+3])cc32)cc1 0.000

#15 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)[n](->[Ir+3]34(<-[n]5cccc6c5c5ncccc5c5c6[n]->3c3c... 0.000

#16 FC(F)(F)c1ccc2Cn3c(-c4[c-]ccs4)nc4c3cc[cH]3->[Ir+3](<-[cH]1c2)<-[cH]43 0.000

#17 FC(F)(F)c1ccc2Cn3c(-c4[c-]ccs4)nc4c[cH]5->[Ir+3](<-[cH]2c1)<-[cH]5cc43 0.000

#18 FC(F)(F)c1ccc2Cn3c(-c4[c-]ccs4)nc4cc[cH](->[Ir+3]5<-[cH]2[cH]->51)cc43 0.000

#19 FC(F)(F)c1ccc2Cn3c(-c4[c-]ccs4)nc4c[cH]5->[Ir+3](<-[cH]1c2)<-[cH]5cc43 0.000

#20 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)nc3c2[cH]2->[Ir+3]45<-[cH]3[cH]->4[cH]->52)cc1 0.000

#21 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)nc3c2cc[cH]2->[Ir+3](<-[cH]4cccc5nc6c7cccnc7c7ncc... 0.000

#22 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)nc3ccccc32)[cH]2->[Ir+3](<-[cH]3cccc4nc5c6cccnc6c... 0.000

#23 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)nc3cc[cH](->[Ir+3]4<-[cH]5cc6nc7c8cccnc8c8ncccc8c... 0.000

#24 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)nc3c2cc[cH]2->[Ir+3](<-[cH]4cc(C(F)(F)F)ccc4Cn4c(... 0.000

#25 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)nc3ccc[cH](->[Ir+3]4<-[cH]5c(Cn6c(-c7[c-]ccs7)nc7... 0.000

#26 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)nc3c2cc[cH]2->[Ir+3](<-[cH]4cc(Cn5c(-c6[c-]ccs6)n... 0.000

#27 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)nc3ccccc32)c[cH]1->[Ir+3]1<-[cH]2c(Cn3c(-c4[c-]cc... 0.000

#28 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)nc3cc[cH](->[Ir+3]4<-[cH]5c(Cn6c(-c7[c-]ccs7)nc7c... 0.000

#29 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)nc3c2C=C[CH]2[CH]3[Ir+3]23[CH]2C=Cc4c(nc(-c5[c-]c... 0.000

#30 FC(F)(F)c1ccc(Cn2c(-c3[c-]ccs3)nc3c2[CH]2[CH](C=C3)[Ir+3]23[CH]2C=Cc4nc(-c5[c-]c... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 12}