← сравнение complex #3658 3D Viewer

Complex #3658 — Ru(3)

GT: {"N": 1, "S": 1, "O": 1} · Δ = +0.50
{"N": 1, "S": 1, "O": 1}
Ground Truth
0.000
Single-lig
0.500
Sequential
+0.500
Δ Sequential
Single-ligand (v1) — 45 candidates
Pred: {"S": 1}
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
Sequential multi-lig (v2) — 45 candidates
Pred: {"N": 2, "S": 1}
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#2 C[S](C)(=O)->[Ru+3] 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#3 CCCCCCCCCCCCCC(=O)Oc1cc[n](->[Ru+3])cc1 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#5 CCCCCCCCCCCCCC(Oc1ccncc1)=[O]->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000
#6 CCCCCCCCCCCCCC(=O)Oc1ccnc[cH]1->[Ru+3] 0.000