← сравнение complex #5 3D Viewer

Complex #5 — Ru(2)

GT: {"N": 4, "P": 1} · Δ = +0.44
{"N": 4, "P": 1}
Ground Truth
0.000
Single-lig
0.444
Sequential
+0.444
Δ Sequential
Single-ligand (v1) — 23 candidates
Pred:
#2 [Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.990
#2 C[P](C)(->[Ru+2]<-[P]12CN3CN(CN(C3)C1)C2)c1ccccc1 0.940
#2 C[P](C)(c1ccccc1)->[Ru+2]12(<-[n]3cccn3[BH-](n3ccc[n]->13)n1ccc[n]->21)<-[P]12CN... 0.980
#3 C1N2C[N]34->[Ru+2]<-[P](C2)(CN1C3)C4 0.020
#3 CP(C)C1=CC=C[CH]2[CH]1[Ru+2]2<-[P]12CN3CN(CN(C3)C1)C2 0.010
#3 C[P](C)(c1ccccc1)->[Ru+2]1(<-[n]2cccn2[BH-](n2cccn2)n2ccc[n]->12)<-[P]12CN3CN(CN... 0.060
#4 [Ru+2]<-[N]12CN3CN(CP(C3)C1)C2 0.010
#4 CP(C)C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234<-[P]12CN3CN(CN(C3)C1)C2 0.000
#4 C[P](C)(c1ccccc1)->[Ru+2](<-[n]1cccn1[BH-](n1cccn1)n1cccn1)<-[P]12CN3CN(CN(C3)C1... 0.000
#5 C1P2C[N]34->[Ru+2]5<-[N]1(C3)C[N]->5(C2)C4 0.000
#5 CP(C)C1=C[CH]2[CH](C=C1)[Ru+2]2<-[P]12CN3CN(CN(C3)C1)C2 0.000
#5 C[P](C)(c1ccccc1)->[Ru+2](<-[cH]1cnn([BH-](n2cccn2)n2cccn2)c1)<-[P]12CN3CN(CN(C3... 0.000
#6 C1N2C[N]34->[Ru+2]<-[N](C2)(CP1C3)C4 0.000
#6 CP(C)c1cc[cH]2->[Ru+]3(<-[cH]1[cH]->32)<-[P]12CN3CN(CN(C3)C1)C2 0.000
#7 CP(C)c1c[cH]2->[Ru+2]34(<-[cH]1[cH]->3[cH]->42)<-[P]12CN3CN(CN(C3)C1)C2 0.000
#8 CP(C)c1ccc[cH]2->[Ru+2](<-[cH]12)<-[P]12CN3CN(CN(C3)C1)C2 0.000
#9 CP(C)c1cc[cH]2->[Ru+2](<-[cH]2c1)<-[P]12CN3CN(CN(C3)C1)C2 0.000
#10 C[P]1(C)c2ccc[cH](->[Ru+2]<-1<-[P]13CN4CN(CN(C4)C1)C3)c2 0.000
#11 CP(C)c1c[cH]2->[Ru+]3(<-[cH](c1)[cH]->32)<-[P]12CN3CN(CN(C3)C1)C2 0.000
#12 C[P]1(C)c2cc[cH](->[Ru+2]<-1<-[P]13CN4CN(CN(C4)C1)C3)cc2 0.000
#13 CP(C)c1cccc[cH]1->[Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.000
#14 CP(C)c1cc[cH](->[Ru+2]<-[P]23CN4CN(CN(C4)C2)C3)cc1 0.000
#15 CP(C)c1ccc[cH](->[Ru+2]<-[P]23CN4CN(CN(C4)C2)C3)c1 0.000
Sequential multi-lig (v2) — 23 candidates
Pred: {"P": 5, "N": 3}
#2 [Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.990
#2 C[P](C)(->[Ru+2]<-[P]12CN3CN(CN(C3)C1)C2)c1ccccc1 0.940
#2 C[P](C)(c1ccccc1)->[Ru+2]12(<-[n]3cccn3[BH-](n3ccc[n]->13)n1ccc[n]->21)<-[P]12CN... 0.980
#3 C1N2C[N]34->[Ru+2]<-[P](C2)(CN1C3)C4 0.020
#3 CP(C)C1=CC=C[CH]2[CH]1[Ru+2]2<-[P]12CN3CN(CN(C3)C1)C2 0.010
#3 C[P](C)(c1ccccc1)->[Ru+2]1(<-[n]2cccn2[BH-](n2cccn2)n2ccc[n]->12)<-[P]12CN3CN(CN... 0.060
#4 [Ru+2]<-[N]12CN3CN(CP(C3)C1)C2 0.010
#4 CP(C)C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234<-[P]12CN3CN(CN(C3)C1)C2 0.000
#4 C[P](C)(c1ccccc1)->[Ru+2](<-[n]1cccn1[BH-](n1cccn1)n1cccn1)<-[P]12CN3CN(CN(C3)C1... 0.000
#5 C1P2C[N]34->[Ru+2]5<-[N]1(C3)C[N]->5(C2)C4 0.000
#5 CP(C)C1=C[CH]2[CH](C=C1)[Ru+2]2<-[P]12CN3CN(CN(C3)C1)C2 0.000
#5 C[P](C)(c1ccccc1)->[Ru+2](<-[cH]1cnn([BH-](n2cccn2)n2cccn2)c1)<-[P]12CN3CN(CN(C3... 0.000
#6 C1N2C[N]34->[Ru+2]<-[N](C2)(CP1C3)C4 0.000
#6 CP(C)c1cc[cH]2->[Ru+]3(<-[cH]1[cH]->32)<-[P]12CN3CN(CN(C3)C1)C2 0.000
#7 CP(C)c1c[cH]2->[Ru+2]34(<-[cH]1[cH]->3[cH]->42)<-[P]12CN3CN(CN(C3)C1)C2 0.000
#8 CP(C)c1ccc[cH]2->[Ru+2](<-[cH]12)<-[P]12CN3CN(CN(C3)C1)C2 0.000
#9 CP(C)c1cc[cH]2->[Ru+2](<-[cH]2c1)<-[P]12CN3CN(CN(C3)C1)C2 0.000
#10 C[P]1(C)c2ccc[cH](->[Ru+2]<-1<-[P]13CN4CN(CN(C4)C1)C3)c2 0.000
#11 CP(C)c1c[cH]2->[Ru+]3(<-[cH](c1)[cH]->32)<-[P]12CN3CN(CN(C3)C1)C2 0.000
#12 C[P]1(C)c2cc[cH](->[Ru+2]<-1<-[P]13CN4CN(CN(C4)C1)C3)cc2 0.000
#13 CP(C)c1cccc[cH]1->[Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.000
#14 CP(C)c1cc[cH](->[Ru+2]<-[P]23CN4CN(CN(C4)C2)C3)cc1 0.000
#15 CP(C)c1ccc[cH](->[Ru+2]<-[P]23CN4CN(CN(C4)C2)C3)c1 0.000