Compare #732 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.500

Sequential

+0.500

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 2}

#2 c1cc[n]2->[Ru+2]<-[n]3ccccc3-c2c1 0.999

#3 Oc1cccc(-c2cccc(O)[n]2->[Ru+2]23(<-[n]4ccccc4-c4cccc[n]->24)<-[n]2ccccc2-c2cccc[... 0.025

#4 Oc1cccc(-c2cccc(O)[n]2->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)n1 0.021

#5 c1ccc(-c2cccc[n]2->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)nc1 0.009

#6 c1cc2[OH]->[Ru+2]<-[OH]c3cccc(-c(c1)n2)n3 0.003

#7 [Ru+2]<-[n]1ccccc1-c1ccccn1 0.000

#8 Oc1cccc(-c2c[cH]3->[Ru+2]<-[cH]3c(O)n2)n1 0.000

#9 Oc1cccc(-c2cccc(O)[n]2->[Ru+2]<-[n]2ccccc2-c2ccccn2)n1 0.000

#10 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

#11 c1cc[n]2->[Ru+2]3<-[cH]4cnc(-c2c1)c[cH]->34 0.000

#12 Oc1cccc(-c2cccc(O)[n]2->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)n1 0.000

#13 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]3cn2)<-[n]2ccccc2-c2ccccn2)nc1 0.000

#14 [Ru+2]<-[cH]1ccc(-c2ccccn2)nc1 0.000

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

#16 Oc1c[cH]2->[Ru+2]3<-[cH]4cc(-c(c2)n1)nc(O)[cH]->34 0.000

#17 c1cnc2-c3ncc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#18 Oc1c[cH]2->[Ru+2]3<-[cH]4ccc(-c(n1)[cH]->32)nc4O 0.000

#19 Oc1c[cH]2->[Ru+2]3<-[cH]4cc(O)nc(-c(c2)n1)[cH]->34 0.000

#20 [Ru+2]<-[cH]1ccnc(-c2ccccn2)c1 0.000

#21 Oc1cccc(-c2c[cH]3->[Ru+2](<-[cH]4ccnc(-c5ccccn5)c4)<-[cH]3c(O)n2)n1 0.000

#22 Oc1cccc(-c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)c(O)n2)n1 0.000

#23 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cn2)nc1 0.000

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

#25 Oc1cccc(-c2nc(O)c[cH]3->[Ru+2](<-[cH]4ccnc(-c5ccccn5)c4)<-[cH]23)n1 0.000

#26 Oc1cccc(-c2nc(O)cc[cH]2->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)n1 0.000

#27 Oc1cccc(-c2nc(O)c[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]23)n1 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"N": 12}