Compare #673 — BiometalDB

{"N": 4}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: C:6(eta)

#2 O=Cc1c[c-]c(-c2nc3ccccc3[cH]3->[Ir+3](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]23)cc1 0.656

#3 O=Cc1c[c-]c(-c2ccc3cc[cH](->[Ir+3]4<-[cH]5c(-c6ccc7ccccc7n6)[c-]cc(C=O)[cH]->45)... 0.000

#4 O=Cc1c[c-]c(-c2ccc3c(c[cH]4->[Ir+2]5<-[cH]3[cH]->54)n2)cc1 0.000

#5 O=Cc1ccc2-c3ccc4c[cH]5->[Ir+3](<-[cH]1[c-]2)<-[cH]5cc4n3 0.000

#6 O=Cc1c[c-]c(-c2ccc3ccccc3n2)[cH]2->[Ir+3](<-[cH]3cnc4c(ccc5cccnc54)c3)<-[cH]12 0.000

#7 O=Cc1c[c-]c(-c2ccc3c(n2)[CH]2[CH](C=C3)[Ir+3]23[CH]2C=Cc4ccc(-c5[c-]cc(C=O)cc5)n... 0.000

#8 O=Cc1c[c-]c(-c2c[cH](->[Ir+3]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)c3ccccc3n2)cc1 0.000

#9 O=Cc1c[c-]c(-c2nc3ccccc3c[cH]2->[Ir+3]2<-[cH]3c(-c4ccc5ccccc5n4)[c-]cc(C=O)[cH]-... 0.000

#10 O=Cc1c[c-]c(-c2ccc3ccc[cH](->[Ir+3]4<-[cH]5c(-c6[c-]cc(C=O)cc6)nc6ccccc6[cH]->45... 0.000

#11 [Ir+3]<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

#12 O=Cc1c[c-]c(-c2nc3c[cH]4->[Ir+3]5<-[cH]2cc3c[cH]->54)cc1 0.000

#13 O=Cc1c[c-]c(-c2ccc3cc[cH](->[Ir+3]4<-[cH]5c(-c6[c-]cc(C=O)cc6)nc6ccccc6[cH]->45)... 0.000

#14 O=Cc1c[c-]c(-c2ccc3ccccc3n2)c[cH]1->[Ir+3]1<-[cH]2c(-c3ccc4ccccc4n3)[c-]cc(C=O)[... 0.000

#15 O=Cc1c[c-]c(-c2ccc3c(cc[cH]4->[Ir+3](<-[cH]5ccnc6c7ncccc7ccc65)<-[cH]34)n2)cc1 0.000

#16 O=Cc1c[c-]c(-c2ccc3c(cc[cH]4->[Ir+3](<-[cH]5cc6cccnc6c6ncccc65)<-[cH]34)n2)cc1 0.000

#17 O=Cc1c[c-]c(-c2ccc3ccccc3n2)[cH](->[Ir+3]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)c1 0.000

#18 O=Cc1c[c-]c2-c3ccc4c[cH](->[Ir+3]5<-[cH]2[cH]->51)ccc4n3 0.000

#19 O=Cc1c[c-]c(-c2ccc3c(n2)C=C[CH]2[CH]3[Ir+3]23[CH]2C=Cc4ccc(-c5[c-]cc(C=O)cc5)nc4... 0.000

#20 O=Cc1c[c-]c(-c2ccc3c[cH]4->[Ir+3](<-[cH]5cc6cccnc6c6ncccc65)<-[cH]4cc3n2)cc1 0.000

#21 O=Cc1c[c-]c(-c2ccc3ccc[cH](->[Ir+3])c3n2)cc1 0.000

#22 O=Cc1c[c-]c(-c2ccc3cc[cH]4->[Ir+3](<-[cH]5cc6ccccc6nc5-c5[c-]cc(C=O)cc5)<-[cH]4c... 0.000

#23 O=Cc1c[c-]c(-c2ccc3ccccc3n2)c[cH]1->[Ir+3]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#24 O=Cc1c[c-]c(-c2ccc3cc[cH]4->[Ir+3](<-[cH]5ccnc6c7ncccc7ccc65)<-[cH]4c3n2)cc1 0.000

#25 O=Cc1c[c-]c(-c2ccc3cc[cH]4->[Ir+3]<-[cH]4c3n2)cc1 0.000

#26 O=Cc1c[c-]c(-c2ccc3c(ccc[cH]3->[Ir+3]3<-[cH]4c(-c5[c-]cc(C=O)cc5)nc5ccccc5[cH]->... 0.000

#27 O=Cc1c[c-]c(-c2nc3ccccc3[cH]3->[Ir+3](<-[cH]4cc(-c5ccc6ccccc6n5)[c-]cc4C=O)<-[cH... 0.000

#28 O=Cc1c[c-]c(-c2ccc3c(cc[cH]4->[Ir+3](<-[cH]5cc6ccccc6nc5-c5[c-]cc(C=O)cc5)<-[cH]... 0.000

#29 O=Cc1c[c-]c(-c2ccc3ccccc3[n]2->[Ir+3]2(<-[n]3cccc4ccc5ccc[n]->2c5c43)<-[n]2c(-c3... 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 4}