Compare #535 — BiometalDB

{"N": 2}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 225 candidates

Pred: {"N": 2}

#2 c1ccc2cc3[NH2]->[Ru+]<-[NH2]c3cc2c1 0.952

#3 c1ccc2cc3[NH2]->[Ru+2]<-[NH2]c3cc2c1 0.919

#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.357

#5 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.092

#6 Nc1cc2ccccc2cc1[NH2]->[Ru+2] 0.022

#7 Nc1cc2c(cc1N)[CH]1[Ru+2][CH]1C=C2 0.011

#8 Nc1cc2cc[cH]3->[Ru+2]<-[cH]3c2cc1N 0.001

#9 Nc1cc2c(cc1N)=C[CH]1[Ru+2][CH]1C=2 0.001

#10 Nc1cc2c(cc1N)[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#11 Nc1cc2c[cH]3->[Ru+2]<-[cH]3cc2cc1N 0.000

#12 Nc1cc2c[cH]3->[Ru+]4<-[cH](c2cc1N)[cH]->43 0.000

#13 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3c(N)c(N)cc4ccccc43)<-[cH]12 0.000

#14 Nc1c[c]23->[Ru+2]<-[c]2(cccc3)cc1N 0.000

#15 Nc1cc2c[cH]3->[Ru+2]4<-[cH](c1N)c2c[cH]->43 0.000

#16 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#17 Nc1cc2ccccc2[cH](->[Ru+2])c1N 0.000

#18 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4cc(N)c(N)cc43)<-[cH]12 0.000

#19 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4cc(N)c(N)cc4[cH]->23)c1 0.000

#20 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4cc(N)c(N)cc4c[cH]->23)c1 0.000

#21 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#22 Nc1cc2c3cc[cH]4->[Ru+2](<-[cH]3c1N)<-[cH]24 0.000

#23 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3cc(N)c(N)cc3[cH]->12 0.000

#24 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3cc(N)c(N)cc3c[cH]->12 0.000

#25 Nc1cc2ccc[cH](->[Ru+2])c2cc1N 0.000

#26 Nc1cc2cc[cH](->[Ru+2])cc2cc1N 0.000

Sequential multi-lig (v2) — 225 candidates