Compare #90 — BiometalDB

{"P": 1, "N": 5}

Ground Truth

0.000

Single-lig

0.750

Sequential

+0.750

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 1}

#2 [Ru+2]<-[n]1ccc[nH]1 0.991

#2 [Ru+2]<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.990

#2 c1ccc([P](->[Ru+2]<-[n]2ccc[nH]2)(c2ccccc2)c2ccccc2)cc1 0.340

#2 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[n]4ccc[nH]4)<-[n]4cccn4C(n4ccc[n]->24... 0.440

#3 c1c[nH][n](->[Ru+2]23<-[n]4cccn4C(n4ccc[n]->24)n2ccc[n]->32)c1 0.301

#3 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#3 c1ccc([P](->[Ru+2]<-[cH]2cn[nH]c2)(c2ccccc2)c2ccccc2)cc1 0.000

#3 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]2(<-[n]3ccc[nH]3)<-[n]3cccn3C(n3cccn3)n3ccc... 0.040

#4 c1ccc([P](->[Ru+2]<-[n]2ccc[nH]2)(c2ccccc2)c2ccccc2)cc1 0.155

#4 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)cc1 0.000

#4 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2](<-[n]2ccc[nH]2)<-[n]2cccn2C(n2cccn2)n2cccn... 0.000

#5 c1cnn(C2n3ccc[n]3->[Ru+2](<-[n]3ccc[nH]3)<-[n]3cccn32)c1 0.015

#5 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2]<-[cH]3c2)cc1 0.000

#5 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2](<-[cH]2cnn(C(n3cccn3)n3cccn3)c2)<-[n]2ccc[... 0.000

#6 c1ccc([P](->[Ru+2]<-[n]2cccn2C(n2cccn2)n2cccn2)(c2ccccc2)c2ccccc2)cc1 0.010

#6 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+]4<-[cH](c2)[cH]->43)cc1 0.000

#7 [Ru+2]<-[n]1cccn1C(n1cccn1)n1cccn1 0.001

#7 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)cc1 0.000

#8 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)cc1 0.000

#8 C1=C[CH]2[Ru+2][CH]2C=C1P(c1ccccc1)c1ccccc1 0.000

#9 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#9 C1=C[CH]2[Ru+2][CH]2C(P(c2ccccc2)c2ccccc2)=C1 0.000

#10 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)cc1 0.000

#10 C1=C(P(c2ccccc2)c2ccccc2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#11 C1=C[CH]2[Ru+2][CH]2C(P(c2ccccc2)c2ccccc2)=C1 0.000

#11 [Ru+2]<-[cH]1ccccc1P(c1ccccc1)c1ccccc1 0.000

#12 [Ru+2]<-[cH]1cn[nH]c1 0.000

#12 [Ru+2]<-[cH]1ccc(P(c2ccccc2)c2ccccc2)cc1 0.000

#13 C1=C(P(c2ccccc2)c2ccccc2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#13 c1ccc(P2c3cccc[cH]3->[Ru+2]3<-[cH]4cccc2[cH]->34)cc1 0.000

#14 [Ru+2]<-[cH]1ccccc1P(c1ccccc1)c1ccccc1 0.000

#14 [Ru+2]<-[cH]1cccc(P(c2ccccc2)c2ccccc2)c1 0.000

#15 [Ru+2]<-[cH]1ccc(P(c2ccccc2)c2ccccc2)cc1 0.000

#15 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)C1=CC=C[CH]4[CH]1[Ru+2]243 0.000

#16 [Ru+2]<-[cH]1cccc(P(c2ccccc2)c2ccccc2)c1 0.000

#16 c1ccc(P2c3cc[cH]4->[Ru+2](<-[cH]5ccccc52)<-[cH]4c3)cc1 0.000

#17 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)C1=CC=C[CH]4[CH]1[Ru+2]243 0.000

#17 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)c3)cc1 0.000

#18 c1ccc(P2c3cccc[cH]3->[Ru+2]3<-[cH]4cccc2[cH]->34)cc1 0.000

#18 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c3)cc1 0.000

#19 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)c3)cc1 0.000

#19 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)cc3)cc1 0.000

#20 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]423 0.000

#20 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)cc3)cc1 0.000

#21 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)cc3)cc1 0.000

#21 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]423 0.000

#22 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cn[nH]c4)<-[cH]23)cc1 0.000

#22 C1=C[CH]2[CH]3C=C1P(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]234 0.000

#23 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cn[nH]c4)<-[cH]3c2)cc1 0.000

#24 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cnn(C(n5cccn5)n5cccn5)c4)<-[cH]23)cc1 0.000

#25 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cnn(C(n5cccn5)n5cccn5)c4)<-[cH]3c2)cc1 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"P": 3, "N": 5}