← сравнение complex #10 3D Viewer

Complex #10 — Ru(2)

GT: {"P": 1, "N": 4} · Δ = +0.44
{"P": 1, "N": 4}
Ground Truth
0.000
Single-lig
0.444
Sequential
+0.444
Δ Sequential
Single-ligand (v1) — 9 candidates
Pred:
#2 CO[P](->[Ru+2])(OC)OC 0.990
#2 CO[P](OC)(OC)->[Ru+2]<-[P]12CN3CN(C[N+](C)(C3)C1)C2 0.990
#2 CO[P](OC)(OC)->[Ru+2]12(<-[n]3cccn3[BH-](n3ccc[n]->13)n1ccc[n]->21)<-[P]12CN3CN(... 1.000
#3 CO[P](OC)(OC)->[Ru+2]1<-[N]23CN4C[N+](C)(C2)C[P]->1(C4)C3 0.680
#3 CO[P](OC)(OC)->[Ru+2]1(<-[n]2cccn2[BH-](n2cccn2)n2ccc[n]->12)<-[P]12CN3CN(C[N+](... 0.190
#4 CO[P](OC)(OC)->[Ru+2]1<-[N]23CP4C[N]->1(C2)C[N+](C)(C4)C3 0.040
#4 CO[P](OC)(OC)->[Ru+2](<-[n]1cccn1[BH-](n1cccn1)n1cccn1)<-[P]12CN3CN(C[N+](C)(C3)... 0.010
#5 CO[P](OC)(OC)->[Ru+2]<-[N]12CN3CP(C1)C[N+](C)(C3)C2 0.000
#5 CO[P](OC)(OC)->[Ru+2](<-[cH]1cnn([BH-](n2cccn2)n2cccn2)c1)<-[P]12CN3CN(C[N+](C)(... 0.000
Sequential multi-lig (v2) — 9 candidates
Pred: {"P": 5, "N": 3}
#2 CO[P](->[Ru+2])(OC)OC 0.990
#2 CO[P](OC)(OC)->[Ru+2]<-[P]12CN3CN(C[N+](C)(C3)C1)C2 0.990
#2 CO[P](OC)(OC)->[Ru+2]12(<-[n]3cccn3[BH-](n3ccc[n]->13)n1ccc[n]->21)<-[P]12CN3CN(... 1.000
#3 CO[P](OC)(OC)->[Ru+2]1<-[N]23CN4C[N+](C)(C2)C[P]->1(C4)C3 0.680
#3 CO[P](OC)(OC)->[Ru+2]1(<-[n]2cccn2[BH-](n2cccn2)n2ccc[n]->12)<-[P]12CN3CN(C[N+](... 0.190
#4 CO[P](OC)(OC)->[Ru+2]1<-[N]23CP4C[N]->1(C2)C[N+](C)(C4)C3 0.040
#4 CO[P](OC)(OC)->[Ru+2](<-[n]1cccn1[BH-](n1cccn1)n1cccn1)<-[P]12CN3CN(C[N+](C)(C3)... 0.010
#5 CO[P](OC)(OC)->[Ru+2]<-[N]12CN3CP(C1)C[N+](C)(C3)C2 0.000
#5 CO[P](OC)(OC)->[Ru+2](<-[cH]1cnn([BH-](n2cccn2)n2cccn2)c1)<-[P]12CN3CN(C[N+](C)(... 0.000