← сравнение complex #405 3D Viewer

Complex #405 — Ru(3)

GT: {"N": 3, "S": 1, "O": 1} · Δ = +0.33
{"N": 3, "S": 1, "O": 1}
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 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
Sequential multi-lig (v2) — 81 candidates
Pred: {"O": 2, "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 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#4 CCn1cc(C(=O)O)c(=[O]->[Ru+3])c2cc(F)c(N3CCNCC3)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#5 CCn1cc(C(=O)O)c(=O)c2cc(F)c([N]34->[Ru+3]<-[NH](CC3)CC4)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#6 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH](->[Ru+3])CC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#7 CCn1cc(C(O)=[O]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#8 CCn1cc(C(=O)[OH]->[Ru+3])c(=O)c2cc(F)c(N3CCNCC3)cc21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#9 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[cH](->[Ru+3])c21 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000
#10 CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(F)[cH]2->[Ru+3] 0.000