Compare #483 — BiometalDB

{"N": 6}

Ground Truth

0.250

Single-lig

0.500

Sequential

+0.250

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 c1cc[n]2->[Ru+2]3(<-[n]4ccccc4-c2c1)<-[n]1ccccc1-c1cccc[n]->31 0.105

#4 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)cc4)cc[n]3->[Ru+2]3<-[n]4ccccc4-c4cccc[n... 0.002

#5 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)cc4)cc[n]3->[Ru+2]3(<-[n]4ccccc4-c4ccccn... 0.000

#6 c1ccc(-c2cccc[n]2->[Ru+2]<-[n]2ccccc2-c2ccccn2)nc1 0.000

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

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

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

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

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

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

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

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

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

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

#17 COc1ccc(/C=C/c2ccnc(-c3cc4/C=C/c5ccc(OC)[cH]6->[Ru+2](<-[cH]4cn3)<-[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/c2ccnc3-c4cc(/C=C/c5ccc(OC)[cH]6->[Ru+2](<-[cH]23)<-[cH]56)ccn4)cc1 0.000

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

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

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

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

#24 COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)[cH]5->[Ru+2](<-[cH]6cccnc6-c6ccccn6)<-[... 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(-c3nccc(/C=C/c4ccc(OC)cc4)[cH]3->[Ru+2]3<-[cH]4cnc(-c5ccccn5... 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}