← сравнение complex #442 3D Viewer

Complex #442 — Ru(3)

GT: {"S": 3, "N": 3} · Δ = -0.02
{"S": 3, "N": 3}
Ground Truth
0.222
Single-lig
0.200
Sequential
-0.022
Δ Sequential
Single-ligand (v1) — 90 candidates
Pred: {"S": 2}
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
Sequential multi-lig (v2) — 90 candidates
Pred: {"S": 12}
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#2 C1CCN(C2[S][Ru+2]<-[S]=2)CC1 0.813
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#3 S=C([S][Ru+][S]C(=S)N1CCCCC1)N1CCCCC1 0.188
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#4 S=C([S][Ru+2])N1CCCCC1 0.176
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#5 S=C([S-])[N]1(->[Ru+3])CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#6 S=C([SH-]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#7 [S-]C(=[S]->[Ru+3])N1CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#8 S=C([S-])[N]1(->[Ru+3]<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#9 C1CCN(C2=[S]->[Ru+3]<-[SH-]2)CC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+3]<-[S]=C([S-])N1CCCCC1)N1CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000
#11 S=C([S-])[N]1(->[Ru+3](<-[N]2(C(=S)[S-])CCCCC2)<-[N]2(C(=S)[S-])CCCCC2)CCCCC1 0.000