← сравнение complex #600 3D Viewer

Complex #600 — Ru(2)

GT: {"N": 3} · Δ = -0.67
{"N": 3}
Ground Truth
0.670
Single-lig
0.000
Sequential
-0.670
Δ Sequential
Single-ligand (v1) — 63 candidates
Pred: S:1,N:1
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
Sequential multi-lig (v2) — 63 candidates
Pred: {"S": 2, "N": 2}
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#1 Cc1cc(O)n(C(N)=S)[n]1->[Ru+2] 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#2 Cc1cc([OH]->[Ru+2])n(C(N)=S)n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#3 Cc1cc(O)n(C(N)=[S]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#4 Cc1cc(O)n(C(=S)[NH2]->[Ru+2])n1 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#5 Cc1cc(O)n2C(N)=[S]->[Ru+2]<-[n]12 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#6 Cc1nn(C(N)=S)c(O)[cH]1->[Ru+2] 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000
#7 Cc1cc(O)n2C(=S)[NH2]->[Ru+2]<-[n]12 0.000