Compare #785 — BiometalDB

{"S": 1, "N": 1, "P": 4}

Ground Truth

0.667

Single-lig

0.545

Sequential

-0.121

Δ Sequential

Single-ligand (v1) — 225 candidates

Pred: {"P": 2}

#2 c1ccc([P]2(CC[P](->[Ru+2]<-2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1 0.951

#3 c1ccc(P(CC[P](->[Ru+2]<-[P](CCP(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c... 0.023

#4 c1ccc(P(CC[P](c2ccccc2)(c2ccccc2)->[Ru+]([S]C2=NCCS2)<-[P](CCP(c2ccccc2)c2ccccc2... 0.013

#5 [S-]C1=[N](->[Ru+2]<-[P](CCP(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)CCS1 0.000

#6 [S-]C1=[N](->[Ru+2])CCS1 0.000

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

#8 [S-]C1=NCC[S]1->[Ru+2]1<-[P](CC[P]->1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 0.000

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

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

#11 [S-]C1=NCC[S]1->[Ru+2](<-[P](CCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)<-[P](CCP(... 0.000

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

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

#14 [S-]C1=NCC[S]1->[Ru+2]<-[P](CCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 0.000

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

#16 c1ccc(P(CCP2c3cccc[cH]3->[Ru+2]3<-[cH]4cccc2[cH]->34)c2ccccc2)cc1 0.000

#17 c1ccc(P2CCP(c3ccccc3)c3cccc[cH]3->[Ru+2]3<-[cH]4ccc2c[cH]->34)cc1 0.000

#18 c1ccc(P(CCP2c3cc[cH]4->[Ru+2](<-[cH]5ccccc52)<-[cH]4c3)c2ccccc2)cc1 0.000

#19 c1ccc(P(CCP2c3ccc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c3)c2ccccc2)cc1 0.000

#20 c1ccc(P2CCP(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5cccc2c5)<-[cH]34)cc1 0.000

#21 c1ccc(P2CCP(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]5cccc2c5)<-[cH]4c3)cc1 0.000

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

#23 c1ccc(P(CCP(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4cccc(P(CCP(c5ccccc5)c5ccccc5)c5cc... 0.000

#24 c1ccc(P(CCP(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4cccc(P(CCP(c5ccccc5)c5ccccc5)c5ccc... 0.000

#25 c1ccc(P(CCP(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4ccc(P(CCP(c5ccccc5)c5ccccc5)c5ccc... 0.000

#26 c1ccc(P(CCP(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4ccc(P(CCP(c5ccccc5)c5ccccc5)c5cccc... 0.000

Sequential multi-lig (v2) — 225 candidates

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