Compare #661 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: C:6(eta)

#2 Cn1c(-c2[c-]c[c]34->[Ir+3]5678<-[cH]([cH]->5[cH]->6[c]->73c2)[cH]->84)nc2ccccc21 0.310

#3 Cn1c(-c2[c-]cc3c(ccc[cH]3->[Ir+3]3<-[cH]4ccc5cc(-c6nc7ccccc7n6C)[c-]cc5[cH]->34)... 0.125

#4 Cn1c(-c2[c-]cc3cc[cH]4->[Ir+3](<-[cH]4c3c2)<-[n]2c(-c3[c-]cc4ccccc4c3)n(C)c3cccc... 0.076

#5 Cn1c(-c2[c-]cc3cc[cH]4->[Ir+3](<-[cH]5ccc6nc(-c7[c-]cc8ccccc8c7)n(C)c6c5)<-[cH]4... 0.072

#6 Cn1c(-c2[c-]cc3ccccc3c2)nc2c1C=C[CH]1[Ir+3][CH]21 0.030

#7 Cn1c(-c2[c-]cc3cc[cH](->[Ir+3]4<-[cH]5ccc6c(nc(-c7[c-]cc8ccccc8c7)n6C)[cH]->45)c... 0.022

#8 Cn1c2-c3[c-]cc4cc[cH](->[Ir+3]5<-[cH]6ccc(n2)c1[cH]->56)cc4c3 0.015

#9 Cn1c(-c2[c-][cH](->[Ir+3]3<-[cH]4ccc5cc(-c6nc7ccccc7n6C)[c-]cc5[cH]->34)c3ccccc3... 0.013

#10 Cn1c2-c3[c-][cH](->[Ir+3]4<-[cH]5cc(n2)c1c[cH]->45)c1ccccc1c3 0.008

#11 Cn1c2-c3[c-]cc4cc[cH](->[Ir+3]5<-[cH]6ccc1c(n2)[cH]->56)cc4c3 0.006

#12 Cn1c2-c3[c-]cc4c[cH](->[Ir+3]5<-[cH]6cc(n2)c1c[cH]->56)ccc4c3 0.005

#13 C1=Nc2c(c3nc4ccccc4nc3c3cccnc23)[CH]2[Ir+3][CH]12 0.003

#14 Cn1c(-c2[c-]cc3ccccc3c2)nc2cc[cH]3->[Ir+3](<-[cH]4cnc5c(c4)c4nc6ccccc6nc4c4cccnc... 0.001

#15 Cn1c(-c2[c-]cc3ccccc3c2)nc2c1c[cH]1->[Ir+2]3<-[cH]2[cH]->31 0.001

#16 Cn1c2-c3[c-]cc4ccc[cH](->[Ir+3]5<-[cH]6ccc1c(n2)[cH]->56)c4c3 0.000

#17 Cn1c(-c2[c-]cc3ccc[cH](->[Ir+3]4<-[cH]5ccc6c[c-]c(-c7nc8ccccc8n7C)cc6[cH]->45)c3... 0.000

#18 Cn1c(-c2[c-]cc3cc[cH]4->[Ir+3](<-[cH]4c3c2)<-[n]2cccc3c4nc5ccccc5nc4c4cccnc4c32)... 0.000

#19 [Ir+3]<-[cH]1cccc2nc3c4cccnc4c4ncccc4c3nc21 0.000

#20 Cn1c(-c2[c-]cc3c[cH]4->[Ir+3](<-[cH]5cccc6c[c-]c(-c7nc8ccccc8n7C)cc65)<-[cH]4cc3... 0.000

#21 c1ccc2nc3c(nc2c1)c1ccc[n]2->[Ir+3]4<-[cH]5cnc(c3[cH]->45)c12 0.000

#22 Cn1c(-c2[c-]cc3cc[cH]4->[Ir+3](<-[cH]5ccc6nc7c8cccnc8c8ncccc8c7nc6c5)<-[cH]4c3c2... 0.000

#23 Cn1c(-c2[c-]cc3c(cc[cH]4->[Ir+3](<-[cH]5ccc6c(c5)nc(-c5[c-]cc7ccccc7c5)n6C)<-[cH... 0.000

#24 Cn1c(-c2[c-]cc3c(ccc[cH]3->[Ir+3])c2)nc2ccccc21 0.000

#25 Cn1c(-c2[c-]cc3ccccc3c2)[n](->[Ir+3]23(<-[n]4cccc5c6nc7ccccc7[n]->2c6c2ccc[n]->3... 0.000

#26 Cn1c(-c2[c-]cc3ccccc3c2)nc2c1cc[cH]1->[Ir+3](<-[cH]3cccc4nc(-c5[c-]cc6ccccc6c5)n... 0.000

#27 Cn1c(-c2[c-]cc3ccc[cH](->[Ir+3]4<-[cH]5cc6nc(-c7[c-]cc8ccccc8c7)n(C)c6c[cH]->45)... 0.000

#28 Cn1c(-c2[c-]cc3c[cH]4->[Ir+3](<-[cH]5cccc6nc7c8cccnc8c8ncccc8c7nc65)<-[cH]4cc3c2... 0.000

#29 Cn1c2-c3[c-][cH](->[Ir+3]4<-[cH]5ccc(n2)c1[cH]->45)c1ccccc1c3 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 11}