← сравнение complex #12 3D Viewer

Complex #12 — 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) — 29 candidates
Pred:
#2 C[N+]12CN3CN(C1)C[P](->[Ru+2])(C3)C2 1.000
#2 C[N+]12CN3CN(C1)C[P](->[Ru+2]<-[P](c1ccccc1)(c1ccccc1)c1ccccc1)(C3)C2 0.980
#2 C[N+]12CN3CN(C1)C[P](->[Ru+2]14(<-[n]5cccn5[BH-](n5ccc[n]->15)n1ccc[n]->41)<-[P]... 0.990
#3 C[N+]12CN3C[N]4(->[Ru+2]<-[P](C3)(C4)C1)C2 0.010
#3 C[N+]12CN3CN(C1)C[P](->[Ru+2]145[CH]6C=C(P(c7ccccc7)c7ccccc7)[CH]1[CH]4[CH]65)(C... 0.000
#3 C[N+]12CN3CN(C1)C[P](->[Ru+2]1(<-[n]4cccn4[BH-](n4cccn4)n4ccc[n]->14)<-[P](c1ccc... 0.070
#4 C[N+]12CN3CP(C[N](->[Ru+2])(C3)C1)C2 0.010
#4 C[N+]12CN3CN(C1)C[P](->[Ru+2]1[CH]4C=CC=C(P(c5ccccc5)c5ccccc5)[CH]41)(C3)C2 0.000
#4 C[N+]12CN3CN(C1)C[P](->[Ru+2](<-[n]1cccn1[BH-](n1cccn1)n1cccn1)<-[P](c1ccccc1)(c... 0.000
#5 C[N+]12CP3C[N]4(->[Ru+2]<-[N](C3)(C4)C1)C2 0.000
#5 C[N+]12CN3CN(C1)C[P](->[Ru+2]1[CH]4C=CC(P(c5ccccc5)c5ccccc5)=C[CH]41)(C3)C2 0.000
#5 C[N+]12CN3CN(C1)C[P](->[Ru+2](<-[cH]1cnn([BH-](n4cccn4)n4cccn4)c1)<-[P](c1ccccc1... 0.000
#6 C[N+]12CN3CN(C1)C[P](->[Ru+]14<-[cH]5ccc(P(c6ccccc6)c6ccccc6)[cH]->1[cH]->45)(C3... 0.000
#7 C[N+]12CN3CN(C1)C[P](->[Ru+2]145[CH]6C=CC=C([CH]61)P(c1ccccc1)C1=CC=C[CH]4[CH]15... 0.000
#8 C[N+]12CN3CN(C1)C[P](->[Ru+2]145<-[cH]6cc(P(c7ccccc7)c7ccccc7)[cH]->1[cH]->4[cH]... 0.000
#9 C[N+]12CN3CN(C1)C[P](->[Ru+2]145[CH]6C=CC(=C[CH]61)P(c1ccccc1)C1=CC=C[CH]4[CH]15... 0.000
#10 C[N+]12CN3CN(C1)C[P](->[Ru+]14<-[cH]5cc(P(c6ccccc6)c6ccccc6)c[cH]->1[cH]->45)(C3... 0.000
#11 C[N+]12CN3CN(C1)C[P](->[Ru+2]145[CH]6C=CC(=C[CH]61)P(c1ccccc1)C1=C[CH]4[CH]5C=C1... 0.000
#12 C[N+]12CN3CN(C1)C[P](->[Ru+2]1<-[cH]4cccc(P(c5ccccc5)c5ccccc5)[cH]->14)(C3)C2 0.000
#13 C[N+]12CN3CN(C1)C[P](->[Ru+2]1<-[cH]4ccc(P(c5ccccc5)c5ccccc5)c[cH]->14)(C3)C2 0.000
#14 C[N+]12CN3CN(C1)C[P](->[Ru+2]14<-[cH]5ccccc5P(c5ccccc5)c5ccc[cH]->1[cH]->45)(C3)... 0.000
#15 C[N+]12CN3CN(C1)C[P](->[Ru+2]14<-[cH]5ccccc5P(c5ccccc5)c5cc[cH]->1[cH]->4c5)(C3)... 0.000
#16 C[N+]12CN3CN(C1)C[P](->[Ru+2]<-[cH]1ccccc1P(c1ccccc1)c1ccccc1)(C3)C2 0.000
#17 C[N+]12CN3CN(C1)C[P](->[Ru+2]<-[cH]1ccc(P(c4ccccc4)c4ccccc4)cc1)(C3)C2 0.000
#18 C[N+]12CN3CN(C1)C[P](->[Ru+2]14<-[cH]5cccc(P(c6ccccc6)c6ccc[cH]->1[cH]->46)c5)(C... 0.000
#19 C[N+]12CN3CN(C1)C[P](->[Ru+2]14<-[cH]5ccc(P(c6ccccc6)c6ccc[cH]->1[cH]->46)cc5)(C... 0.000
#20 C[N+]12CN3CN(C1)C[P](->[Ru+2]14<-[cH]5cccc(P(c6ccccc6)c6cc[cH]->1[cH]->4c6)c5)(C... 0.000
#21 C[N+]12CN3CN(C1)C[P](->[Ru+2]<-[cH]1cccc(P(c4ccccc4)c4ccccc4)c1)(C3)C2 0.000
#22 C[N+]12CN3CN(C1)C[P](->[Ru+2]14<-[cH]5ccc(P(c6ccccc6)c6cc[cH]->1[cH]->4c6)cc5)(C... 0.000
Sequential multi-lig (v2) — 29 candidates
Pred: {"P": 5, "N": 3}
#2 C[N+]12CN3CN(C1)C[P](->[Ru+2])(C3)C2 1.000
#2 C[N+]12CN3CN(C1)C[P](->[Ru+2]<-[P](c1ccccc1)(c1ccccc1)c1ccccc1)(C3)C2 0.980
#2 C[N+]12CN3CN(C1)C[P](->[Ru+2]14(<-[n]5cccn5[BH-](n5ccc[n]->15)n1ccc[n]->41)<-[P]... 0.990
#3 C[N+]12CN3C[N]4(->[Ru+2]<-[P](C3)(C4)C1)C2 0.010
#3 C[N+]12CN3CN(C1)C[P](->[Ru+2]145[CH]6C=C(P(c7ccccc7)c7ccccc7)[CH]1[CH]4[CH]65)(C... 0.000
#3 C[N+]12CN3CN(C1)C[P](->[Ru+2]1(<-[n]4cccn4[BH-](n4cccn4)n4ccc[n]->14)<-[P](c1ccc... 0.070
#4 C[N+]12CN3CP(C[N](->[Ru+2])(C3)C1)C2 0.010
#4 C[N+]12CN3CN(C1)C[P](->[Ru+2]1[CH]4C=CC=C(P(c5ccccc5)c5ccccc5)[CH]41)(C3)C2 0.000
#4 C[N+]12CN3CN(C1)C[P](->[Ru+2](<-[n]1cccn1[BH-](n1cccn1)n1cccn1)<-[P](c1ccccc1)(c... 0.000
#5 C[N+]12CP3C[N]4(->[Ru+2]<-[N](C3)(C4)C1)C2 0.000
#5 C[N+]12CN3CN(C1)C[P](->[Ru+2]1[CH]4C=CC(P(c5ccccc5)c5ccccc5)=C[CH]41)(C3)C2 0.000
#5 C[N+]12CN3CN(C1)C[P](->[Ru+2](<-[cH]1cnn([BH-](n4cccn4)n4cccn4)c1)<-[P](c1ccccc1... 0.000
#6 C[N+]12CN3CN(C1)C[P](->[Ru+]14<-[cH]5ccc(P(c6ccccc6)c6ccccc6)[cH]->1[cH]->45)(C3... 0.000
#7 C[N+]12CN3CN(C1)C[P](->[Ru+2]145[CH]6C=CC=C([CH]61)P(c1ccccc1)C1=CC=C[CH]4[CH]15... 0.000
#8 C[N+]12CN3CN(C1)C[P](->[Ru+2]145<-[cH]6cc(P(c7ccccc7)c7ccccc7)[cH]->1[cH]->4[cH]... 0.000
#9 C[N+]12CN3CN(C1)C[P](->[Ru+2]145[CH]6C=CC(=C[CH]61)P(c1ccccc1)C1=CC=C[CH]4[CH]15... 0.000
#10 C[N+]12CN3CN(C1)C[P](->[Ru+]14<-[cH]5cc(P(c6ccccc6)c6ccccc6)c[cH]->1[cH]->45)(C3... 0.000
#11 C[N+]12CN3CN(C1)C[P](->[Ru+2]145[CH]6C=CC(=C[CH]61)P(c1ccccc1)C1=C[CH]4[CH]5C=C1... 0.000
#12 C[N+]12CN3CN(C1)C[P](->[Ru+2]1<-[cH]4cccc(P(c5ccccc5)c5ccccc5)[cH]->14)(C3)C2 0.000
#13 C[N+]12CN3CN(C1)C[P](->[Ru+2]1<-[cH]4ccc(P(c5ccccc5)c5ccccc5)c[cH]->14)(C3)C2 0.000
#14 C[N+]12CN3CN(C1)C[P](->[Ru+2]14<-[cH]5ccccc5P(c5ccccc5)c5ccc[cH]->1[cH]->45)(C3)... 0.000
#15 C[N+]12CN3CN(C1)C[P](->[Ru+2]14<-[cH]5ccccc5P(c5ccccc5)c5cc[cH]->1[cH]->4c5)(C3)... 0.000
#16 C[N+]12CN3CN(C1)C[P](->[Ru+2]<-[cH]1ccccc1P(c1ccccc1)c1ccccc1)(C3)C2 0.000
#17 C[N+]12CN3CN(C1)C[P](->[Ru+2]<-[cH]1ccc(P(c4ccccc4)c4ccccc4)cc1)(C3)C2 0.000
#18 C[N+]12CN3CN(C1)C[P](->[Ru+2]14<-[cH]5cccc(P(c6ccccc6)c6ccc[cH]->1[cH]->46)c5)(C... 0.000
#19 C[N+]12CN3CN(C1)C[P](->[Ru+2]14<-[cH]5ccc(P(c6ccccc6)c6ccc[cH]->1[cH]->46)cc5)(C... 0.000
#20 C[N+]12CN3CN(C1)C[P](->[Ru+2]14<-[cH]5cccc(P(c6ccccc6)c6cc[cH]->1[cH]->4c6)c5)(C... 0.000
#21 C[N+]12CN3CN(C1)C[P](->[Ru+2]<-[cH]1cccc(P(c4ccccc4)c4ccccc4)c1)(C3)C2 0.000
#22 C[N+]12CN3CN(C1)C[P](->[Ru+2]14<-[cH]5ccc(P(c6ccccc6)c6cc[cH]->1[cH]->4c6)cc5)(C... 0.000