Compare #680 — BiometalDB

{"S": 2, "N": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 1}

#2 Fc1cc2c3cc[cH]4->[Ir+3](<-[cH]24)<-[n]2cccc4c5nc6cc(Oc1c3)ccc6nc5c1cccnc1c42 0.315

#3 [c-]1ccccc1-c1nccc[cH]1->[Ir+3]1<-[cH]2[c-]c(-c3ccccn3)cc[cH]->12 0.308

#4 [c-]1cc[cH](->[Ir+3]2<-[cH]3c[c-]c(-c4ccccn4)c[cH]->23)cc1-c1ccccn1 0.197

#5 Fc1cc2ccccc2cc1Oc1cc2c3nc4c5cccnc5c5ncccc5c4[n]2->[Ir+3]2<-[cH]1[cH]->23 0.169

#6 Fc1cc2c[cH]3->[Ir+3]4<-[cH]5c(Oc1cc2c[cH]->43)ccc1nc2c3cccnc3c3ncccc3c2nc15 0.085

#7 Fc1cc2ccccc2[cH]2->[Ir+3]3<-[cH]4cnc5c6ncccc6c6nc7ccc(Oc12)cc7nc6c5[cH]->34 0.059

#8 Fc1cc2c3cc[cH]4->[Ir+3](<-[cH]3c1Oc1ccc3nc5c6cccnc6c6ncccc6c5nc3c1)<-[cH]24 0.047

#9 Fc1cc2ccccc2cc1Oc1ccc2nc3c4cccnc4c4nc[cH]5->[Ir+3](<-[cH]6c[c-]c(-c7ccccn7)cc6)<... 0.034

#10 Fc1cc2ccccc2cc1Oc1ccc2nc3c4cccnc4c4nc[cH]5->[Ir+3](<-[cH]5c4c3nc2c1)<-[n]1ccccc1... 0.017

#11 Fc1cc2ccccc2cc1Oc1ccc2nc3c4nc2[cH]1->[Ir+3]1<-[cH]2cnc(c5ncccc54)c3[cH]->12 0.015

#12 Fc1cc2c(cc[cH]3->[Ir+3](<-[cH]4[c-]c(-c5ccccn5)ccc4)<-[cH]23)cc1Oc1ccc2nc3c4cccn... 0.008

#13 Fc1cc2c3cc[cH]4->[Ir+3](<-[cH]5c(Oc1c3)ccc1nc3c6cccnc6c6ncccc6c3nc15)<-[cH]24 0.000

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

#15 Fc1cc2ccccc2cc1Oc1cc2nc3c4cccnc4c4ncccc4c3nc2[cH]2->[Ir+3](<-[cH]3cc[c-]c(-c4ccc... 0.000

#16 Fc1cc2ccccc2cc1Oc1ccc2nc3c4cccnc4c4ncc[cH](->[Ir+3])c4c3nc2c1 0.000

#17 Fc1cc2ccccc2cc1Oc1cc2nc3c4cccnc4c4ncccc4c3nc2c[cH]1->[Ir+3]1<-[cH]2cc[c-]c(-c3cc... 0.000

#18 [c-]1ccccc1-c1ncc[cH]2->[Ir+3](<-[cH]3[c-]c(-c4ccccn4)ccc3)<-[cH]12 0.000

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

#20 Fc1cc2cc[cH](->[Ir+3]3<-[cH]4cc[c-]c(-c5ccccn5)[cH]->34)cc2cc1Oc1ccc2nc3c4cccnc4... 0.000

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

#22 Fc1cc2ccccc2cc1Oc1ccc2nc3c4cccnc4c4nc[cH](->[Ir+3])cc4c3nc2c1 0.000

#23 Fc1cc2c(ccc[cH]2->[Ir+3]2<-[cH]3cnc(-c4[c-]cccc4)c[cH]->23)cc1Oc1ccc2nc3c4cccnc4... 0.000

#24 [Ir+3]<-[cH]1ccc(-c2[c-]cccc2)nc1 0.000

#25 Fc1cc2c3cc[cH]4->[Ir+3](<-[cH]5ccnc6c7ncccc7c7nc8cc(Oc1c3)ccc8nc7c65)<-[cH]24 0.000

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

#27 Fc1cc2ccccc2cc1Oc1ccc2c(c1)[n]1->[Ir+3]3<-[n]4cccc5c4c4ncccc4c(c51)[n]->32 0.000

#28 Fc1cc2ccccc2cc1Oc1ccc2c(c1)[n]1->[Ir+3]<-[n]2c2c3cccnc3c3ncccc3c21 0.000

#29 Fc1cc2ccccc2cc1Oc1ccc2nc3c(nc2c1)c1c2ncc[cH]1->[Ir+3]1<-[cH]4cnc2c3[cH]->14 0.000

#30 [c-]1cc[cH]2->[Ir+3]3<-[cH]4cccnc4-c1[cH]->32 0.000

#31 [c-]1c[cH]2->[Ir+3]3<-[cH]4ccc(-c1c[cH]->32)nc4 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"S": 7}