← сравнение complex #588 3D Viewer

Complex #588 — Ru(3)

GT: {"N": 8} · Δ = +0.64

{"N": 8}

Ground Truth

0.111

Single-lig

0.750

Sequential

+0.639

Δ Sequential

Single-ligand (v1) — 90 candidates

Pred: {"O": 1}

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

Sequential multi-lig (v2) — 90 candidates

Pred: {"N": 6}

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#2 [OH2]->[Ru+3] 0.941

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#3 Cn1c2[NH2]->[Ru+2]<-[NH2]c2c(=O)n(C)c1=O 0.216

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#4 Cn1c(N)c([NH2]->[Ru+3])c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#5 Cn1c([NH2]->[Ru+3])c(N)c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#6 Cn1c2[NH2]->[Ru+3]<-[NH2]c2c(=O)n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#7 Cn1c(N)c(N)c(=[O]->[Ru+3])n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#8 Cn1c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(N)c(=O)n(C)c1=O 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#9 Cn1c(N)c(N)c(=O)n(C)c1=[O]->[Ru+3] 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#10 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)c(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000

#11 Cn1c(N)c([NH2]->[Ru+3]<-[NH2]c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O 0.000