← сравнение complex #4 3D Viewer

Complex #4 — 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) — 30 candidates
Pred:
#2 [Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.990
#2 c1ccc([P](->[Ru+2]<-[P]23CN4CN(CN(C4)C2)C3)(c2ccccc2)c2ccccc2)cc1 0.930
#2 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[n]4cccn4[BH-](n4ccc[n]->24)n2ccc[n]->... 0.990
#3 C1N2C[N]34->[Ru+2]<-[P](C2)(CN1C3)C4 0.020
#3 C1=C(P(c2ccccc2)c2ccccc2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243<-[P]12CN3CN(CN(C3)C1)C2 0.000
#3 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]2(<-[n]3cccn3[BH-](n3cccn3)n3ccc[n]->23)<-[... 0.080
#4 [Ru+2]<-[N]12CN3CN(CP(C3)C1)C2 0.010
#4 C1=C[CH]2[CH](C(P(c3ccccc3)c3ccccc3)=C1)[Ru+2]2<-[P]12CN3CN(CN(C3)C1)C2 0.000
#4 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2](<-[n]2cccn2[BH-](n2cccn2)n2cccn2)<-[P]23CN... 0.000
#5 C1P2C[N]34->[Ru+2]5<-[N]1(C3)C[N]->5(C2)C4 0.000
#5 C1=C[CH]2[CH](C=C1P(c1ccccc1)c1ccccc1)[Ru+2]2<-[P]12CN3CN(CN(C3)C1)C2 0.000
#5 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2](<-[cH]2cnn([BH-](n3cccn3)n3cccn3)c2)<-[P]2... 0.000
#6 C1N2C[N]34->[Ru+2]<-[N](C2)(CP1C3)C4 0.000
#6 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)C1=CC=C[CH]4[CH]1[Ru+2]243<-[P]12CN3CN(CN(C3)C1)C... 0.000
#7 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+]4(<-[cH]2[cH]->43)<-[P]23CN4CN(CN(C4)C2)C3)cc1 0.000
#8 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]423<-[P]12CN3CN(CN(C3)C1... 0.000
#9 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+2]45(<-[cH]2[cH]->4[cH]->53)<-[P]23CN4CN(CN(C4)C2... 0.000
#10 C1=C[CH]2[CH]3C=C1P(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]234<-[P]12CN3CN(CN(C3)C1)C... 0.000
#11 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+]4(<-[cH](c2)[cH]->43)<-[P]23CN4CN(CN(C4)C2)C3)cc... 0.000
#12 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]23)<-[P]23CN4CN(CN(C4)C2)C3)cc1 0.000
#13 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]3c2)<-[P]23CN4CN(CN(C4)C2)C3)cc1 0.000
#14 c1ccc(P2c3cccc[cH]3->[Ru+2]3(<-[cH]4cccc2[cH]->34)<-[P]23CN4CN(CN(C4)C2)C3)cc1 0.000
#15 c1ccc(P(c2ccccc2)c2cccc[cH]2->[Ru+2]<-[P]23CN4CN(CN(C4)C2)C3)cc1 0.000
#16 c1ccc(P2c3cc[cH]4->[Ru+2](<-[cH]5ccccc52)(<-[cH]4c3)<-[P]23CN4CN(CN(C4)C2)C3)cc1 0.000
#17 c1ccc(P(c2ccccc2)c2cc[cH](->[Ru+2]<-[P]34CN5CN(CN(C5)C3)C4)cc2)cc1 0.000
#18 c1ccc(P2c3ccc[cH](->[Ru+2]4(<-[cH]5cccc2[cH]->45)<-[P]24CN5CN(CN(C5)C2)C4)c3)cc1 0.000
#19 c1ccc(P2c3cc[cH](->[Ru+2]4(<-[cH]5cccc2[cH]->45)<-[P]24CN5CN(CN(C5)C2)C4)cc3)cc1 0.000
#20 c1ccc(P(c2ccccc2)c2ccc[cH](->[Ru+2]<-[P]34CN5CN(CN(C5)C3)C4)c2)cc1 0.000
#21 c1ccc(P2c3ccc[cH](->[Ru+2]4(<-[cH]5ccc2c[cH]->45)<-[P]24CN5CN(CN(C5)C2)C4)c3)cc1 0.000
#22 c1ccc(P2c3cc[cH](->[Ru+2]4(<-[cH]5ccc2c[cH]->45)<-[P]24CN5CN(CN(C5)C2)C4)cc3)cc1 0.000
Sequential multi-lig (v2) — 30 candidates
Pred: {"P": 5, "N": 3}
#2 [Ru+2]<-[P]12CN3CN(CN(C3)C1)C2 0.990
#2 c1ccc([P](->[Ru+2]<-[P]23CN4CN(CN(C4)C2)C3)(c2ccccc2)c2ccccc2)cc1 0.930
#2 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[n]4cccn4[BH-](n4ccc[n]->24)n2ccc[n]->... 0.990
#3 C1N2C[N]34->[Ru+2]<-[P](C2)(CN1C3)C4 0.020
#3 C1=C(P(c2ccccc2)c2ccccc2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243<-[P]12CN3CN(CN(C3)C1)C2 0.000
#3 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]2(<-[n]3cccn3[BH-](n3cccn3)n3ccc[n]->23)<-[... 0.080
#4 [Ru+2]<-[N]12CN3CN(CP(C3)C1)C2 0.010
#4 C1=C[CH]2[CH](C(P(c3ccccc3)c3ccccc3)=C1)[Ru+2]2<-[P]12CN3CN(CN(C3)C1)C2 0.000
#4 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2](<-[n]2cccn2[BH-](n2cccn2)n2cccn2)<-[P]23CN... 0.000
#5 C1P2C[N]34->[Ru+2]5<-[N]1(C3)C[N]->5(C2)C4 0.000
#5 C1=C[CH]2[CH](C=C1P(c1ccccc1)c1ccccc1)[Ru+2]2<-[P]12CN3CN(CN(C3)C1)C2 0.000
#5 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2](<-[cH]2cnn([BH-](n3cccn3)n3cccn3)c2)<-[P]2... 0.000
#6 C1N2C[N]34->[Ru+2]<-[N](C2)(CP1C3)C4 0.000
#6 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)C1=CC=C[CH]4[CH]1[Ru+2]243<-[P]12CN3CN(CN(C3)C1)C... 0.000
#7 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+]4(<-[cH]2[cH]->43)<-[P]23CN4CN(CN(C4)C2)C3)cc1 0.000
#8 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]423<-[P]12CN3CN(CN(C3)C1... 0.000
#9 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+2]45(<-[cH]2[cH]->4[cH]->53)<-[P]23CN4CN(CN(C4)C2... 0.000
#10 C1=C[CH]2[CH]3C=C1P(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]234<-[P]12CN3CN(CN(C3)C1)C... 0.000
#11 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+]4(<-[cH](c2)[cH]->43)<-[P]23CN4CN(CN(C4)C2)C3)cc... 0.000
#12 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]23)<-[P]23CN4CN(CN(C4)C2)C3)cc1 0.000
#13 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]3c2)<-[P]23CN4CN(CN(C4)C2)C3)cc1 0.000
#14 c1ccc(P2c3cccc[cH]3->[Ru+2]3(<-[cH]4cccc2[cH]->34)<-[P]23CN4CN(CN(C4)C2)C3)cc1 0.000
#15 c1ccc(P(c2ccccc2)c2cccc[cH]2->[Ru+2]<-[P]23CN4CN(CN(C4)C2)C3)cc1 0.000
#16 c1ccc(P2c3cc[cH]4->[Ru+2](<-[cH]5ccccc52)(<-[cH]4c3)<-[P]23CN4CN(CN(C4)C2)C3)cc1 0.000
#17 c1ccc(P(c2ccccc2)c2cc[cH](->[Ru+2]<-[P]34CN5CN(CN(C5)C3)C4)cc2)cc1 0.000
#18 c1ccc(P2c3ccc[cH](->[Ru+2]4(<-[cH]5cccc2[cH]->45)<-[P]24CN5CN(CN(C5)C2)C4)c3)cc1 0.000
#19 c1ccc(P2c3cc[cH](->[Ru+2]4(<-[cH]5cccc2[cH]->45)<-[P]24CN5CN(CN(C5)C2)C4)cc3)cc1 0.000
#20 c1ccc(P(c2ccccc2)c2ccc[cH](->[Ru+2]<-[P]34CN5CN(CN(C5)C3)C4)c2)cc1 0.000
#21 c1ccc(P2c3ccc[cH](->[Ru+2]4(<-[cH]5ccc2c[cH]->45)<-[P]24CN5CN(CN(C5)C2)C4)c3)cc1 0.000
#22 c1ccc(P2c3cc[cH](->[Ru+2]4(<-[cH]5ccc2c[cH]->45)<-[P]24CN5CN(CN(C5)C2)C4)cc3)cc1 0.000