Compare #704 — BiometalDB

{"O": 1, "N": 2, "P": 4}

Ground Truth

0.750

Single-lig

0.636

Sequential

-0.114

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"O": 1, "P": 2}

#2 Oc1nc([O][Ru+]2<-[P](CC[P]->2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)ncc1F 0.670

#3 [Ru+2]<-[P](CCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 0.067

#4 c1ccc(P(CC[P](->[Ru+2]<-[P](CCP(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c... 0.017

#5 [O-]c1ncc(F)c(O)[n]1->[Ru+2] 0.010

#6 Oc1nc([O][Ru+](<-[P](CCP(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)<-[P](CCP(c2ccccc2... 0.010

#7 [O-]c1ncc(F)c(O)[n]1->[Ru+2]<-[P](CCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 0.001

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

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

#10 Oc1nc([O][Ru+]<-[cH]2ccc(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)cc2)ncc1F 0.000

#11 [O-]c1ncc(F)c(O)[n]1->[Ru+2]1<-[cH]2cccc(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)[cH]->... 0.000

#12 [O-]c1ncc(F)c(O)[n]1->[Ru+2]1<-[cH]2ccc(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)c[cH]->... 0.000

#13 [O-]c1nc(O)c(F)c[n]1->[Ru+2]1<-[cH]2ccc(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)c[cH]->... 0.000

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

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

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

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

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

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

#20 c1ccc(P2CCP(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5ccc2cc5)<-[cH]34)cc1 0.000

#21 c1ccc(P2CCP(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]5ccc2cc5)<-[cH]4c3)cc1 0.000

#22 c1ccc(P(CCP2c3cc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)cc3)c2ccccc2)cc1 0.000

#23 c1ccc(P(CCP(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4ccccc4P(CCP(c4ccccc4)c4ccccc4)c4cc... 0.000

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

#25 C1=C[CH]2[CH](C(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)=C1)[Ru+2]21[CH]2C=CC=C(P(CCP(c... 0.000

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

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

Sequential multi-lig (v2) — 234 candidates

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