← сравнение complex #591 3D Viewer

Complex #591 — 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) — 108 candidates

Pred: {"N": 1}

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 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

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

Sequential multi-lig (v2) — 108 candidates

Pred: {"N": 1}

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#2 O=C1C=CC(=O)[N]1[Ru+] 0.847

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#3 [CH]12[CH]3[CH]4[CH]5[CH]1[Ru+]2345 0.791

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#4 O=C1C=CC(=O)[N-]1->[Ru+2] 0.072

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#5 c1c[cH]2->[Ru+2]<-[cH]2[cH-]1 0.015

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#6 c1[cH-]c[cH]2->[Ru+2]<-[cH]12 0.010

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#7 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.007

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#8 O=C1[N-]C(=O)[CH]2[Ru+2][CH]12 0.004

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#9 C1=CC2=[O]->[Ru+2]<-[O]=C1[N-]2 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 0.000

#10 O=C1C=CC(=[O]->[Ru+2])[N-]1 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

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000

#13 O=C1C=[CH](->[Ru+2])C(=O)[N-]1 0.000