Compare #414 — BiometalDB

{"O": 1, "N": 5}

Ground Truth

0.000

Single-lig

0.312

Sequential

+0.312

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 4}

#2 c1ccc2cc3nc4c5ccc[n]6->[Ru+2]7(<-[n]8cccc(c4nc3cc2c1)c8c56)<-[n]1cccc2c3nc4cc5cc... 0.177

#3 O=C([O-])c1cc[n]2->[Ru+2]3(<-[n]4ccc(C(=O)[O-])cc4-c2c1)<-[n]1cccc2c4nc5cc6ccccc... 0.101

#4 O=C([O-])c1cc[n]2->[Ru+2]3(<-[n]4ccc(C(=O)[O-])cc4-c2c1)(<-[n]1c2cc4ccccc4cc2nc2... 0.060

#5 c1ccc2cc3nc4c5ccc[n](->[Ru+2]<-[n]6cccc7c8nc9cc%10ccccc%10cc9nc8c8cccnc8c76)c5c5... 0.016

#6 O=C([O-])c1ccnc(-c2cc(C(=O)[O][Ru+]3<-[n]4c5cc6ccccc6cc5[n]->3c3c5cccnc5c5ncccc5... 0.006

#7 O=C([O-])c1cc[n]2->[Ru+2]3(<-[n]4ccc(C(=O)[O-])cc4-c2c1)(<-[n]1cccc2c1c1ncccc1c1... 0.003

#8 O=C([O-])c1ccnc(-c2cc(C(=O)[O][Ru+]3<-[n]4cccc5c6nc7cc8ccccc8cc7[n]->3c6c3cccnc3... 0.000

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

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

#11 O=C1[O][Ru+]<-[O]=C([O-])c2ccnc(-c3cc1ccn3)c2 0.000

#12 O=C([O-])c1ccnc(-c2cc(C(=O)[O-])cc[n]2->[Ru+2]2<-[n]3cccc4c5nc6cc7ccccc7cc6[n]->... 0.000

#13 O=C([O-])c1ccnc(-c2cc(C(=O)[O-])cc[n]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc6cc7ccccc7... 0.000

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

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

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

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

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

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

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

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

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

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

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

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

#26 O=C([O-])c1ccnc(-c2cc(C(=O)[O-])[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc7cc8ccccc8c... 0.000

#27 O=C([O-])c1ccnc(-c2nccc(C(=O)[O-])[cH]2->[Ru+2]2<-[cH]3ccc4cc5nc6c7cccnc7c7ncccc... 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"N": 15}