Compare #413 — BiometalDB

{"N": 6}

Ground Truth

0.667

Single-lig

0.333

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 4}

#2 c1ccc2cc3nc4c5ccc[n]6->[Ru+2]7(<-[n]8cccc(c4nc3cc2c1)c8c56)<-[n]1cccc2c3nc4cc5cc... 0.131

#3 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1cccc2c4nc5cc6ccccc6cc5nc4c4cccnc4... 0.096

#4 Cc1cc[n]2->[Ru+2](<-[n]3ccc(C)cc3-c2c1)(<-[n]1cccc2c3nc4cc5ccccc5cc4nc3c3cccnc3c... 0.023

#5 c1ccc2cc3nc4c5ccc[n](->[Ru+2]<-[n]6cccc7c8nc9cc%10ccccc%10cc9nc8c8cccnc8c76)c5c5... 0.009

#6 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1cccc2c1c1ncccc1c1nc4cc5ccccc5cc4[... 0.004

#7 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3cccc4c5nc6cc7ccccc7cc6nc5c5cccnc5c43)<-[n]... 0.004

#8 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3cccc4c5nc6cc7ccccc7cc6nc5c5ccc[n]->2c5c43)... 0.003

#9 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3cccc4c5nc6cc7ccccc7cc6nc5c5cccnc5c43)<-[n]... 0.002

#10 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3c4cc5ccccc5cc4nc4c5cccnc5c5ncccc5c43)<-[n]... 0.001

#11 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3cccc4c5nc6cc7ccccc7cc6nc5c5cccnc5c43)<-[n]... 0.000

#12 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]<-[n]2cccc3c4nc5cc6ccccc6cc5nc4c4cccnc4c32)c1 0.000

#13 c1ccc2cc3nc4c5ccc[n](->[Ru+2]6<-[cH]7cnc8c9ncccc9c9nc%10cc%11ccccc%11cc%10nc9c8[... 0.000

#14 c1cnc2c(c1)c1nc3cc4c(cc3nc1c1cccnc12)[CH]1[CH]2[CH]3[CH]4[Ru+2]132 0.000

#15 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[n]3cccc4c5nc6cc7ccccc7cc6[n]->2c5c2cccnc2c43)c... 0.000

#16 c1ccc2c(c1)cc1nc3c4cccnc4c4ncccc4c3nc1[cH]2->[Ru+2]1<-[cH]2ccc3cc4nc5c6cccnc6c6n... 0.000

#17 c1cnc2c(c1)c1nc3cc4c5cc[cH]6->[Ru+2](<-[cH]7ccnc2c7c1nc3c5)<-[cH]46 0.000

#18 c1ccc2cc3nc4c(nc3cc2c1)c1c2ncc[cH]1->[Ru+2]1<-[cH]3cnc2c4[cH]->13 0.000

#19 c1cnc2c(c1)c1nc3cc4cc[cH]5->[Ru+2]6<-[cH]7cnc2c(c7)c1nc3cc4[cH]->65 0.000

#20 c1cnc2c(c1)c1nc3cc4cc[cH]5->[Ru+2]6<-[cH]7cnc2c(c1nc3cc4c5)[cH]->67 0.000

#21 c1ccc2cc3nc4c(nc3cc2c1)c1c[cH]2->[Ru+2]3<-[cH]5cnc(c1nc2)c4[cH]->35 0.000

#22 c1cnc2c(c1)c1nc3cc4c[cH]5->[Ru+2]6<-[cH]7ccnc2c7c1nc3cc4c[cH]->65 0.000

#23 c1cnc2c(c1)c1nc3cc4c[cH]5->[Ru+2]6<-[cH]7cnc2c(c7)c1nc3cc4c[cH]->65 0.000

#24 c1cnc2c(c1)c1nc3cc4cc[cH](->[Ru+2]5<-[cH]6ccc7cc8nc9c%10cccnc%10c%10ncccc%10c9nc... 0.000

#25 [Ru+2]<-[cH]1ccnc2c3ncccc3c3nc4cc5ccccc5cc4nc3c21 0.000

#26 c1ccc2cc3nc4c5c[cH](->[Ru+2]6<-[cH]7ccc8cc9nc%10c%11cccnc%11c%11ncccc%11c%10nc9c... 0.000

#27 c1ccc2cc3nc4c(nc3cc2c1)c1cccnc1c1nc[cH]2->[Ru+2](<-[cH]3ccc5cc6nc7c8cccnc8c8nccc... 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"N": 18}