Compare #258 — BiometalDB

{"N": 2}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 147 candidates

Pred: {"N": 2}

#2 COC(=O)c1cc[n]2->[Ru+2]<-[n]3ccc(C(=O)OC)cc3-c2c1 1.000

#2 COC(=O)c1cc[n]2->[Ru+2]34567(<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->78C)<... 0.120

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.281

#3 COC(=O)c1ccnc(-c2cc(C(=O)OC)cc[n]2->[Ru+2])c1 0.000

#3 COC(=O)c1cc[n]2->[Ru+2]3(<-[cH]4c(C)ccc(C(C)C)[cH]->34)<-[n]3ccc(C(=O)OC)cc3-c2c... 0.090

#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.042

#4 COC(=O)c1ccnc(-c2cc(C(OC)=[O]->[Ru+2])ccn2)c1 0.000

#4 COC(=O)c1cc[n]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[n]3ccc(C(=O)OC)cc3-c2c1 0.000

#5 COC(=O)c1ccnc(-c2cc(C(=O)OC)cc[n]2->[Ru+2])c1 0.001

#5 COC1=[O]->[Ru+2]<-[O]=C(OC)c2ccnc(-c3cc1ccn3)c2 0.000

#5 COC(=O)c1cc[n]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[n]3ccc(C(=O)OC)cc3-c2c1 0.000

#6 COC(=O)c1ccnc(-c2cc(C(OC)=[O]->[Ru+2])ccn2)c1 0.000

#6 COC1=[O]->[Ru+2]<-[O](C)C(=O)c2ccnc(-c3cc1ccn3)c2 0.000

#7 COC(=O)c1ccnc(-c2cc(C(=O)OC)cc[n]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#7 COC(=O)c1ccnc(-c2cc(C(=O)[O](C)->[Ru+2])ccn2)c1 0.000

#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#8 COC(=O)c1ccnc(-c2cc(C(=O)OC)[cH](->[Ru+2])cn2)c1 0.000

#9 COC1=[O]->[Ru+2]<-[O]=C(OC)c2ccnc(-c3cc1ccn3)c2 0.000

#9 COC(=O)c1ccnc(-c2nccc(C(=O)OC)[cH]2->[Ru+2])c1 0.000

#10 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#11 COC1=[O]->[Ru+2]<-[O](C)C(=O)c2ccnc(-c3cc1ccn3)c2 0.000

#12 COC(=O)c1ccnc(-c2cc(C(=O)[O](C)->[Ru+2])ccn2)c1 0.000

#13 COC(=O)c1ccnc(-c2cc(C(=O)OC)[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)cn2)c1 0.000

#14 COC(=O)c1ccnc(-c2nccc(C(=O)OC)[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#15 COC(=O)c1ccnc(-c2cc(C(=O)OC)[cH](->[Ru+2])cn2)c1 0.000

#16 COC(=O)c1ccnc(-c2nccc(C(=O)OC)[cH]2->[Ru+2])c1 0.000

Sequential multi-lig (v2) — 147 candidates

Pred: {"N": 4}