Compare #797 — BiometalDB

{"N": 6}

Ground Truth

0.250

Single-lig

0.500

Sequential

+0.250

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 2}

#2 COc1ccccc1/C=C/c1cc[n]2->[Ru+2]<-[n]3ccc(/C=C/c4ccccc4OC)cc3-c2c1 1.000

#3 c1ccc(-c2cccc[n]2->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)nc1 0.005

#4 COc1ccccc1/C=C/c1ccnc(-c2cc(/C=C/c3ccccc3OC)cc[n]2->[Ru+2]23(<-[n]4ccccc4-c4cccc... 0.003

#5 COc1ccccc1/C=C/c1ccnc(-c2cc(/C=C/c3ccccc3OC)cc[n]2->[Ru+2])c1 0.000

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

#7 COC1=C(/C=C/c2ccnc(-c3cc(/C=C/c4ccccc4OC)ccn3)c2)C=C[CH]2[Ru+2][CH]12 0.000

#8 COc1ccccc1/C=C/c1ccnc(-c2cc(/C=C/c3cc[cH]4->[Ru+2]<-[cH]4c3OC)ccn2)c1 0.000

#9 COc1ccccc1/C=C/c1ccnc(-c2cc(/C=C/c3c(OC)c[cH]4->[Ru+]5<-[cH]3[cH]->54)ccn2)c1 0.000

#10 COc1ccccc1/C=C/c1ccnc(-c2cc(/C=C/c3c(OC)[cH]4->[Ru+2]56<-[cH]3[cH]->5[cH]->64)cc... 0.000

#11 COc1ccccc1/C=C/c1ccnc(-c2cc3/C=C/c4c[cH]5->[Ru+2](<-[cH]5cc4OC)<-[n]2cc3)c1 0.000

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

#13 COC1=C2/C=C/c3ccnc(c3)-c3cc(ccn3)/C=C/C3=C(OC)[CH]4[CH](C=C3)[Ru+2]43[CH](C=C1)[... 0.000

#14 COc1cc[cH]2->[Ru+2]3<-[cH]4cccc(/C=C/c5ccnc(-c6cc(/C=C/c1[cH]->32)ccn6)c5)c4OC 0.000

#15 COc1ccccc1/C=C/c1cc2-c3cc(/C=C/c4cc[cH]5->[Ru+2](<-[cH]1cn2)<-[cH]5c4OC)ccn3 0.000

#16 COc1cc[cH]2->[Ru+2]3<-[cH]4ccc(/C=C/c5ccnc(-c6cc(/C=C/c1c2)ccn6)c5)c(OC)[cH]->34 0.000

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

#18 COc1c[cH]2->[Ru+2]3<-[cH]4cccc(/C=C/c5ccnc(-c6cc(/C=C/c1c[cH]->32)ccn6)c5)c4OC 0.000

#19 COc1ccccc1/C=C/c1ccnc(-c2cc(/C=C/c3c(OC)ccc[cH]3->[Ru+2])ccn2)c1 0.000

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

#21 COc1ccccc1/C=C/c1ccnc(-c2cc3/C=C/c4c(OC)cc[cH]5->[Ru+2](<-[cH]3cn2)<-[cH]45)c1 0.000

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

#23 COc1ccccc1/C=C/c1ccnc2-c3cc(/C=C/c4c[cH]5->[Ru+2](<-[cH]12)<-[cH]5cc4OC)ccn3 0.000

#24 COc1ccccc1/C=C/c1ccnc(-c2nccc3/C=C/c4c[cH]5->[Ru+2](<-[cH]32)<-[cH]5cc4OC)c1 0.000

#25 COc1ccccc1/C=C/c1ccnc(-c2cc(/C=C/c3ccc[cH](->[Ru+2]4<-[cH]5cnc(-c6ccccn6)c[cH]->... 0.000

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

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

#28 COc1ccccc1/C=C/c1ccnc(-c2cc(/C=C/c3c[cH](->[Ru+2]4<-[cH]5ccnc(-c6ccccn6)[cH]->45... 0.000

#29 COc1ccccc1/C=C/c1ccnc(-c2nccc(/C=C/c3ccccc3OC)[cH]2->[Ru+2]2<-[cH]3cnc(-c4ccccn4... 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 12}