Compare #796 — BiometalDB

{"N": 6}

Ground Truth

0.250

Single-lig

0.500

Sequential

+0.250

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 2}

#2 COc1cccc(/C=C/c2cc[n]3->[Ru+2]<-[n]4ccc(/C=C/c5cccc(OC)c5)cc4-c3c2)c1 1.000

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

#4 COc1cccc(/C=C/c2cc[n]3->[Ru+2](<-[n]4ccccc4-c4ccccn4)<-[n]4ccc(/C=C/c5cccc(OC)c5... 0.002

#5 COc1cccc(/C=C/c2ccnc(-c3cc(/C=C/c4cccc(OC)c4)cc[n]3->[Ru+2])c2)c1 0.000

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

#7 COc1cccc(/C=C/c2ccnc(-c3cc(/C=C/c4cc(OC)[cH]5->[Ru+]6<-[cH]4[cH]->65)ccn3)c2)c1 0.000

#8 COc1cccc(/C=C/c2ccnc(-c3cc(/C=C/c4cccc(OC)c4)cc[n]3->[Ru+2]<-[n]3ccccc3-c3ccccn3... 0.000

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

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

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

#12 COc1cc[cH]2->[Ru+2]3<-[cH]4cc(/C=C/c5ccnc(-c6cc(/C=C/c2c1)ccn6)c5)cc(OC)[cH]->34 0.000

#13 COc1cccc(/C=C/c2cc3-c4cc(/C=C/c5cc(OC)[cH]6->[Ru+2](<-[cH]2cn3)<-[cH]6c5)ccn4)c1 0.000

#14 COc1cccc(/C=C/c2ccnc(-c3cc4/C=C/c5cc(OC)[cH]6->[Ru+2](<-[cH]4cn3)<-[cH]6c5)c2)c1 0.000

#15 COc1cc2/C=C/c3ccnc(-c4cc(/C=C/c5cc(OC)c[cH]6->[Ru+2](<-[cH](c2)c1)<-[cH]56)ccn4)... 0.000

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

#17 COc1cccc(/C=C/c2ccnc3-c4cc(/C=C/c5cc(OC)[cH]6->[Ru+2](<-[cH]23)<-[cH]6c5)ccn4)c1 0.000

#18 COc1cccc(/C=C/c2ccnc(-c3nccc4/C=C/c5cc(OC)c[cH]6->[Ru+2](<-[cH]43)<-[cH]56)c2)c1 0.000

#19 COc1cccc(/C=C/c2ccnc(-c3cc(/C=C/c4cccc(OC)[cH]4->[Ru+2]4<-[cH]5cnc(-c6ccccn6)c[c... 0.000

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

#21 COc1cccc(/C=C/c2ccnc(-c3cc(/C=C/c4cc(OC)cc[cH]4->[Ru+2]4<-[cH]5cnc(-c6ccccn6)c[c... 0.000

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

#23 COc1cccc(/C=C/c2ccnc(-c3cc(/C=C/c4cc(OC)c[cH](->[Ru+2]5<-[cH]6cnc(-c7ccccn7)c[cH... 0.000

#24 COc1cccc(/C=C/c2ccnc(-c3cc(/C=C/c4cc(OC)c[cH]5->[Ru+2](<-[cH]6ccnc(-c7ccccn7)c6)... 0.000

#25 COc1cccc(/C=C/c2ccnc(-c3cc(/C=C/c4cc(OC)c[cH](->[Ru+2]5<-[cH]6ccnc(-c7ccccn7)[cH... 0.000

#26 COc1cccc(/C=C/c2ccnc(-c3cc(/C=C/c4cc(OC)[cH]5->[Ru+2](<-[cH]6cccnc6-c6ccccn6)<-[... 0.000

#27 COc1cccc(/C=C/c2ccnc(-c3nccc(/C=C/c4cccc(OC)c4)[cH]3->[Ru+2]3<-[cH]4ccnc(-c5cccc... 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"N": 12}