Compare #366 — BiometalDB

{"N": 7}

Ground Truth

0.571

Single-lig

0.583

Sequential

+0.012

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 4}

#2 [c-]1cccc2c1c1ncccc1c1c2[n]2->[Ru+2]3(<-[n]4ccccc4-c4cccc[n]->34)<-[n]1cc2 0.000

#3 [c-]1cccc2c1c1ncccc1c1ncc[n](->[Ru+2]3<-[n]4ccccc4-c4cccc[n]->34)c21 0.000

#4 [c-]1cccc2c1c1c3ccc[n]1->[Ru+2]1<-[n]4cc[n]->1c3c24 0.000

#5 c1ccc(-c2ncc[cH]3->[Ru+2](<-[cH]23)<-[n]2ccccc2-c2ccccn2)nc1 0.000

#6 [c-]1c2c3ncccc3c3nccnc3c2[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#7 [c-]1cccc2c1c1ncccc1c1c2ncc[n]1->[Ru+2]1(<-[n]2ccccc2-c2ccccn2)<-[n]2ccccc2-c2cc... 0.000

#8 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1nc2)c[cH]->34 0.000

#9 [c-]1cccc2c3c(c4cccnc4c12)[N]1[CH]2[CH]4[N]3[Ru+2]421 0.000

#10 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c(c2)n1)c[cH]->34 0.000

#11 c1c[cH]2->[Ru+2]3<-[cH]4ccnc(-c(c2)n1)[cH]->34 0.000

#12 [c-]1cccc2c1c1c3ccc[n]1->[Ru+2]1(<-[n]4ccccc4-c4ccccn4)(<-[n]4ccccc4-c4ccccn4)<-... 0.000

#13 c1ccc(-c2c[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)ccn2)nc1 0.000

#14 [c-]1c2c(c[cH]3->[Ru+2](<-[cH]13)<-[n]1ccccc1-c1ccccn1)c1nccnc1c1cccnc21 0.000

#15 [c-]1c[cH]2->[Ru+2]3<-[cH]2c2c1c1ncccc1c1c2ncc[n]->31 0.000

#16 [c-]1c2c3cc[cH]1->[Ru+2]1<-[cH]4cnc2c(c2nccnc32)[cH]->14 0.000

#17 [Ru+2]<-[cH]1cnc2c3[c-]cccc3c3nccnc3c2c1 0.000

#18 [Ru+2]<-[cH]1cc[c-]c2c3ncccc3c3nccnc3c21 0.000

#19 [c-]1c2c3c[cH]4->[Ru+2](<-[cH]5cnc2c(c5)c2nccnc32)<-[cH]14 0.000

#20 [c-]1c2c(cc[cH]1->[Ru+2]1<-[cH]3ccnc(-c4ccccn4)[cH]->13)c1nccnc1c1cccnc21 0.000

#21 [c-]1c[cH]2->[Ru+2]3<-[cH]4cnc5c1c(c2)c1nccnc1c5[cH]->34 0.000

#22 [c-]1cccc2c1c1nc[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]3c1c1nccnc21 0.000

#23 [c-]1cc[cH](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)c2c1c1ncccc1c1nccnc12 0.000

#24 [c-]1cccc2c1c1nc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cc1c1nccnc21 0.000

#25 [c-]1c[cH](->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)cc2c1c1ncccc1c1nccnc21 0.000

#26 [c-]1cccc2c1c1nc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cc1c1nccnc21 0.000

#27 [c-]1cccc2c1c1ncc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)c1c1nccnc21 0.000

#28 [c-]1c[cH]2->[Ru+2](<-[cH]3cccnc3-c3ccccn3)<-[cH]2c2c1c1ncccc1c1nccnc12 0.000

#29 [c-]1c[cH]2->[Ru+2](<-[cH]3ccnc(-c4ccccn4)c3)<-[cH]2c2c1c1ncccc1c1nccnc12 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 12}