← сравнение complex #462 3D Viewer

Complex #462 — Ru(2)

GT: {"N": 2} · Δ = -0.33
{"N": 2}
Ground Truth
0.333
Single-lig
0.000
Sequential
-0.333
Δ Sequential
Single-ligand (v1) — 72 candidates
Pred: {"N": 2}
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 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
#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
Sequential multi-lig (v2) — 72 candidates
Pred: {"N": 2}
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#2 C1C[N]2(->[Ru+2]<-[NH2]1)CCOCC2 0.865
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.328
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#4 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.065
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#5 [Ru+2]<-[NH2]CCN1CCOCC1 0.017
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#6 NCC[N]1(->[Ru+2])CCOCC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 0.000
#7 NCCN1CC[O](->[Ru+2])CC1 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
#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