← сравнение complex #593 3D Viewer

Complex #593 — Ru(2)

GT: {"N": 1, "O": 2} · Δ = +0.13
{"N": 1, "O": 2}
Ground Truth
0.200
Single-lig
0.333
Sequential
+0.133
Δ Sequential
Single-ligand (v1) — 99 candidates
Pred: {"N": 1}
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
Sequential multi-lig (v2) — 99 candidates
Pred: {"N": 1}
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#2 CCOC1CC(=O)[N]([Ru+])C1=O 0.910
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.888
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#4 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.011
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.007
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#7 CCOC1CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#8 CCOC1CC(=O)[N-]C1=[O]->[Ru+2] 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#9 CCOC1CC(=[O]->[Ru+2])[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#10 CC[O](->[Ru+2])C1CC(=O)[N-]C1=O 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#11 [Ru+2]<-[cH]1cc[cH-]c1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000
#12 [Ru+2]<-[cH]1ccc[cH-]1 0.000