Compare #133 — BiometalDB

{"N": 2}

Ground Truth

0.667

Single-lig

0.000

Sequential

-0.667

Δ Sequential

Single-ligand (v1) — 235 candidates

Pred: {"N": 2}

#2 CCCCCCCCCC[NH]1CC[NH](->[Ru+2]<-1)c1ccccc1 0.993

#2 CCCCCCCCCC[NH]1CC[NH](->[Ru+2]<-1)c1ccccc1 0.980

#2 CCCCCCCCCC[NH]1CC[NH](c2ccccc2)->[Ru+2]<-123456<-[cH]1[cH]->2[c]->3(C(C)C)[cH]->... 0.580

#3 CCCCCCCCCC[NH]1CC[NH](->[Ru+]<-1)c1ccccc1 0.990

#3 CCCCCCCCCC[NH]1CC[NH](->[Ru+]<-1)c1ccccc1 0.980

#3 CCCCCCCCCC[NH]1CC[NH](c2ccccc2)->[Ru+2]<-12<-[cH]1c(C)ccc(C(C)C)[cH]->21 0.280

#4 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.462

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

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

#5 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.166

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

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

#6 CCCCCCCCCC[NH](->[Ru+2])CCNc1ccccc1 0.006

#6 CCCCCCCCCCNCCNC1=CC=C[CH]2[Ru+2][CH]12 0.000

#7 CCCCCCCCCCNCC[NH](->[Ru+2])c1ccccc1 0.000

#7 CCCCCCCCCCNCCNc1ccc[cH]2->[Ru+2]<-[cH]12 0.000

#8 CCCCCCCCCCNCCNc1ccc[cH]2->[Ru+2]<-[cH]12 0.000

#8 CCCCCCCCCCNCCNC1=C[CH]2[Ru+2][CH]2C=C1 0.000

#9 CCCCCCCCCCNCCNC1=C[CH]2[Ru+2][CH]2C=C1 0.000

#9 CCCCCCCCCCNCCNc1cc[cH]2->[Ru+2]<-[cH]2c1 0.000

#10 CCCCCCCCCCNCCNc1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#11 CCCCCCCCCCNCCNC1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#11 CCCCCCCCCCNCCNc1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#12 CCCCCCCCCCNCCNc1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.000

#12 CCCCCCCCCCNCCNC1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#13 CCCCCCCCCCNCCNc1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

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

#14 CCCCCCCCCCNCCNc1cccc[cH]1->[Ru+2] 0.000

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

#15 CCCCCCCCCCNCCNc1ccc[cH](->[Ru+2])c1 0.000

#16 CCCCCCCCCCNCCNc1cccc[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#16 CCCCCCCCCCNCCNc1cc[cH](->[Ru+2])cc1 0.000

#17 CCCCCCCCCCNCCNc1ccc[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]12 0.000

#18 CCCCCCCCCCNCCNc1ccc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1 0.000

#19 CCCCCCCCCCNCCNc1ccc[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]12 0.000

#20 CCCCCCCCCCNCCNc1cc[cH]2->[Ru+2](<-[cH]3cc(C)ccc3C(C)C)<-[cH]2c1 0.000

#21 CCCCCCCCCCNCCNc1cc[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cc1 0.000

#22 CCCCCCCCCCNCCNc1cc[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]2c1 0.000

#23 CCCCCCCCCCNCCNc1cccc[cH]1->[Ru+2] 0.000

#24 CCCCCCCCCCNCCNc1ccc[cH](->[Ru+2])c1 0.000

#25 CCCCCCCCCCNCCNc1cc[cH](->[Ru+2])cc1 0.000

Sequential multi-lig (v2) — 235 candidates

Pred: {"N": 4}