Compare #131 — BiometalDB

{"N": 2}

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 226 candidates

Pred: {"N": 2}

#2 CCCC[NH]1CC[NH](->[Ru+2]<-1)c1ccccc1 0.987

#2 CCCC[NH]1CC[NH](->[Ru+2]<-1)c1ccccc1 0.970

#2 CCCC[NH]1CC[NH](c2ccccc2)->[Ru+2]<-123456<-[cH]1[cH]->2[c]->3(C(C)C)[cH]->4[cH]-... 0.450

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.102

#3 CCCC[NH]1CC[NH](->[Ru+]<-1)c1ccccc1 0.940

#3 CCCC[NH]1CC[NH](c2ccccc2)->[Ru+2]<-12<-[cH]1c(C)ccc(C(C)C)[cH]->21 0.220

#4 CCCCNCC[NH](->[Ru+2])c1ccccc1 0.000

#4 CCCC[NH](->[Ru+2])CCNc1ccccc1 0.010

#4 CCCC[NH]1CC[NH](c2ccccc2)->[Ru+2]<-1<-[cH]1cc(C)ccc1C(C)C 0.010

#5 CCCCNCCNC1=CC=C[CH]2[Ru+2][CH]12 0.000

#5 CCCCNCC[NH](->[Ru+2])c1ccccc1 0.000

#5 CCCC[NH]1CC[NH](c2ccccc2)->[Ru+2]<-1<-[cH]1cc(C(C)C)ccc1C 0.000

#6 CCCCNCCNc1ccc[cH]2->[Ru+2]<-[cH]12 0.000

#6 CCCCNCCNC1=CC=C[CH]2[Ru+2][CH]12 0.000

#7 CCCCNCCNC1=C[CH]2[Ru+2][CH]2C=C1 0.000

#7 CCCCNCCNc1ccc[cH]2->[Ru+2]<-[cH]12 0.000

#8 CCCCNCCNc1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#8 CCCCNCCNC1=C[CH]2[Ru+2][CH]2C=C1 0.000

#9 CCCCNCCNc1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#9 CCCCNCCNc1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#10 CCCCNCCNc1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#10 CCCCNCCNc1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#11 CCCCNCCNC1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#11 CCCCNCCNc1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#12 CCCCNCCNc1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#12 CCCCNCCNC1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

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

#13 CCCCNCCNc1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#14 CCCCNCCNc1cccc[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#14 CCCCNCCNc1cccc[cH]1->[Ru+2] 0.000

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

#15 CCCCNCCNc1ccc[cH](->[Ru+2])c1 0.000

#16 CCCCNCCNc1ccc[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]12 0.000

#16 CCCCNCCNc1cc[cH](->[Ru+2])cc1 0.000

#17 CCCCNCCNc1ccc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#18 CCCCNCCNc1ccc[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]12 0.000

#19 CCCCNCCNc1cc[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]2c1 0.000

#20 CCCCNCCNc1cc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cc1 0.000

#21 CCCCNCCNc1cccc[cH]1->[Ru+2] 0.000

#22 CCCCNCCNc1cc[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c1 0.000

#23 CCCCNCCNc1ccc[cH](->[Ru+2])c1 0.000

#24 CCCCNCCNc1cc[cH](->[Ru+2])cc1 0.000

Sequential multi-lig (v2) — 226 candidates

Pred: {"N": 4}