Compare #481 — BiometalDB

{"N": 6}

Ground Truth

0.400

Single-lig

0.500

Sequential

+0.100

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 2}

#2 COc1ccc(/C=C/c2cc[n]3->[Ru+2]<-[n]4ccc(/C=C/c5ccc(OC)cc5)cc4-c3c2)cc1 1.000

#3 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)cc4)cc[n]3->[Ru+2]3<-[n]4ccccc4-c4cccc[n... 0.001

#4 COc1ccc(/C=C/c2cc[n]3->[Ru+2]4(<-[n]5ccccc5-c5ccccn5)(<-[n]5ccc(/C=C/c6ccc(OC)cc... 0.001

#5 COc1ccc(/C=C/c2cc[n]3->[Ru+2]4<-[cH]5c(/C=C/c6ccnc(-c3c2)c6)ccc(OC)[cH]->45)cc1 0.000

#6 COc1ccc(/C=C/c2ccnc(-c3cc4/C=C/c5ccc(OC)[cH]6->[Ru+2](<-[cH]56)<-[n]3cc4)c2)cc1 0.000

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

#8 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)[cH]5->[Ru+2](<-[cH]45)<-[n]4ccc(/C=C/c5... 0.000

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

#10 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)cc4)[cH](->[Ru+2])cn3)c2)cc1 0.000

#11 COc1ccc2/C=C/c3ccnc(-c4cc(/C=C/c5ccc(OC)[cH]6->[Ru+2](<-[cH]1c2)<-[cH]56)ccn4)c3 0.000

#12 COc1ccc2/C=C/c3ccnc(-c4cc(/C=C/c5ccc(OC)[cH]6->[Ru+2](<-[cH]2c1)<-[cH]56)ccn4)c3 0.000

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

#14 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)c[cH]4->[Ru+2])ccn3)c2)cc1 0.000

#15 COc1ccc(/C=C/c2ccnc(-c3cc4/C=C/c5ccc(OC)[cH]6->[Ru+2](<-[cH]4cn3)<-[cH]56)c2)cc1 0.000

#16 COc1ccc(/C=C/c2ccnc3-c4cc(/C=C/c5ccc(OC)[cH]6->[Ru+2](<-[cH]23)<-[cH]56)ccn4)cc1 0.000

#17 COc1ccc(/C=C/c2ccnc(-c3nccc4/C=C/c5ccc(OC)[cH]6->[Ru+2](<-[cH]43)<-[cH]56)c2)cc1 0.000

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

#19 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)[cH]5->[Ru+2](<-[cH]6ccc(-c7ccccn7)nc6)<... 0.000

#20 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)[cH](->[Ru+2]5<-[cH]6c(/C=C/c7ccnc(-c8cc... 0.000

#21 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)c[cH]4->[Ru+2]4<-[cH]5c(/C=C/c6ccnc(-c7c... 0.000

#22 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)[cH]5->[Ru+2](<-[cH]6cccnc6-c6ccccn6)<-[... 0.000

#23 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)[cH]5->[Ru+2](<-[cH]6cnc(-c7cc(/C=C/c8cc... 0.000

#24 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)cc4)[cH](->[Ru+2]4<-[cH]5cnc(-c6ccccn6)c... 0.000

#25 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)c[cH]4->[Ru+2]4<-[cH]5ccnc(-c6ccccn6)[cH... 0.000

#26 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)cc4)[cH](->[Ru+2]4<-[cH]5ccnc(-c6ccccn6)... 0.000

#27 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)[cH]5->[Ru+2](<-[cH]6c(/C=C/c7ccc(OC)cc7... 0.000

#28 COc1ccc(/C=C/c2ccnc(-c3nccc(/C=C/c4ccc(OC)cc4)[cH]3->[Ru+2]3<-[cH]4ccnc(-c5ccccn... 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 12}