← сравнение complex #408 3D Viewer

Complex #408 — Ru(3)

GT: {"N": 3, "S": 1, "O": 1} · Δ = +0.33
{"N": 3, "S": 1, "O": 1}
Ground Truth
0.000
Single-lig
0.333
Sequential
+0.333
Δ Sequential
Single-ligand (v1) — 72 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 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
Sequential multi-lig (v2) — 72 candidates
Pred: {"O": 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 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#3 CS(C)=[O]->[Ru+3] 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#4 CCN1CCN(c2cc3c(cc2F)c(=[O]->[Ru+3])c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#5 CC[N]1(->[Ru+3])CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#6 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[O]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#7 CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[OH]->[Ru+3])cn3C2CC2)CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#8 CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3[cH]2->[Ru+3])CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000
#9 CCN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)[cH](->[Ru+3])c2F)CC1 0.000