← сравнение complex #404 3D Viewer

Complex #404 — Ru(3)

GT: {"S": 1, "O": 1, "N": 3} · Δ = +0.33

{"S": 1, "O": 1, "N": 3}

Ground Truth

0.000

Single-lig

0.333

Sequential

+0.333

Δ Sequential

Single-ligand (v1) — 81 candidates

Pred: {"S": 1}

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

Sequential multi-lig (v2) — 81 candidates

Pred: {"S": 2, "O": 1}

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#2 C[S](C)(=O)->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#3 CS(C)=[O]->[Ru+3] 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#4 O=C(O)c1cn(C2CC2)c2cc([N]34->[Ru+3]<-[NH](CC3)CC4)c(F)cc2c1=O 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#5 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=[O]->[Ru+3] 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#6 O=C(O)c1cn(C2CC2)c2cc(N3CC[NH](->[Ru+3])CC3)c(F)cc2c1=O 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#7 O=c1c(C(O)=[O]->[Ru+3])cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#8 O=C([OH]->[Ru+3])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#9 O=C(O)c1cn(C2CC2)c2c(cc(F)c(N3CCNCC3)[cH]2->[Ru+3])c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000

#10 O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)[cH](->[Ru+3])c2c1=O 0.000