← сравнение complex #531 3D Viewer

Complex #531 — Ru(2)

GT: {"S": 1, "N": 1} · Δ = -1.00
{"S": 1, "N": 1}
Ground Truth
1.000
Single-lig
0.000
Sequential
-1.000
Δ Sequential
Single-ligand (v1) — 81 candidates
Pred: {"S": 2}
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
Sequential multi-lig (v2) — 81 candidates
Pred: {"S": 2}
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#2 c1c[n+](C2CCCCC2)c(C2[S][Ru+]<-[S]=2)n1C1CCCCC1 0.417
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#3 S=C([S][Ru+])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.412
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.177
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#5 S=C([SH-]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.140
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.066
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#7 [S-][C]1(c2n(C3CCCCC3)cc[n+]2C2CCCCC2)[S][Ru+2]1 0.004
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#9 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000
#10 [S-]C(=[S]->[Ru+2])c1n(C2CCCCC2)cc[n+]1C1CCCCC1 0.000