Compare #798 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.500

Sequential

+0.500

Δ Sequential

Single-ligand (v1) — 216 candidates

Pred: {"N": 4}

#2 Oc1ccc(/C=C/c2cc[n]3->[Ru+2]4(<-[n]5ccccc5-c5cccc[n]->45)<-[n]4ccc(/C=C/c5ccc(O)... 0.224

#3 c1ccc(-c2cccc[n]2->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)nc1 0.004

#4 Oc1ccc(/C=C/c2cc[n]3->[Ru+2](<-[n]4ccccc4-c4ccccn4)<-[n]4ccc(/C=C/c5ccc(O)cc5)cc... 0.002

#5 Oc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(O)cc4)cc[n]3->[Ru+2]3(<-[n]4ccccc4-c4ccccn4)... 0.000

#6 Oc1ccc(/C=C/c2cc[n]3->[Ru+2](<-[n]4ccccc4-c4ccccn4)(<-[n]4ccccc4-c4ccccn4)<-[n]4... 0.000

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

#8 Oc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(O)[cH]5->[Ru+2]<-[cH]45)ccn3)c2)cc1 0.000

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

#10 Oc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(O)[cH]5->[Ru+2](<-[cH]45)<-[n]4ccccc4-c4cccc... 0.000

#11 [Ru+2]<-[cH]1cccnc1-c1ccccn1 0.000

#12 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c(n1)[cH]->32)nc4 0.000

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

#14 Oc1ccc2/C=C/c3ccnc(-c4cc(/C=C/c5ccc(O)[cH]6->[Ru+2](<-[cH]2c1)<-[cH]56)ccn4)c3 0.000

#15 Oc1ccc2/C=C/c3ccnc(-c4cc(/C=C/c5ccc(O)[cH]6->[Ru+2](<-[cH]1c2)<-[cH]56)ccn4)c3 0.000

#16 Oc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(O)cc4)cc[n]3->[Ru+2](<-[n]3ccccc3-c3ccccn3)<... 0.000

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

#18 Oc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(O)[cH](->[Ru+2])c4)ccn3)c2)cc1 0.000

#19 Oc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(O)[cH]5->[Ru+2](<-[cH]6ccc(-c7ccccn7)nc6)<-[... 0.000

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

#21 Oc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(O)[cH]5->[Ru+2](<-[cH]6ccnc(-c7ccccn7)c6)<-[... 0.000

#22 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3cn2)nc1 0.000

#23 Oc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(O)c[cH]4->[Ru+2]4<-[cH]5cnc(-c6ccccn6)c[cH]-... 0.000

#24 Oc1ccc(/C=C/c2ccnc(-c3nccc(/C=C/c4ccc(O)cc4)[cH]3->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c... 0.000

#25 Oc1ccc(/C=C/c2ccnc(-c3nccc(/C=C/c4ccc(O)cc4)[cH]3->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)... 0.000

Sequential multi-lig (v2) — 216 candidates

Pred: {"N": 12}