Compare #238 — BiometalDB

{"N": 4}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 137 candidates

Pred: {"N": 1}

#2 CCc1cc(CC)n2nc[n](->[Ru+2])c2n1 0.860

#2 CCc1cc(CC)n2nc[n](->[Ru+2])c2n1 0.840

#2 CCc1cc(CC)n2nc[n](->[Ru+2]34567<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->78C... 0.010

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.333

#3 CCc1cc(CC)[n]2->[Ru+2]<-[n]3cnc2n13 0.070

#3 CCc1cc(CC)n2nc[n](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c2n1 0.000

#4 CCc1cc(CC)[n]2->[Ru+2]<-[n]3cnc2n13 0.127

#4 CCc1cc(CC)[n]2->[Ru+2]<-[n]3cnn1c32 0.050

#4 CCc1cc(CC)n2nc[n](->[Ru+2]<-[cH]3cc(C)ccc3C(C)C)c2n1 0.000

#5 CCc1cc(CC)[n]2->[Ru+2]<-[n]3cnn1c32 0.106

#5 CCc1cc(CC)n2c(nc[n]2->[Ru+2])n1 0.010

#5 CCc1cc(CC)n2nc[n](->[Ru+2]<-[cH]3cc(C(C)C)ccc3C)c2n1 0.000

#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.054

#6 CCc1cc(CC)[n](->[Ru+2])c2ncnn12 0.010

#7 CCc1cc(CC)n2c(nc[n]2->[Ru+2])n1 0.006

#7 CCc1c[c]2(CC)->[Ru+2]<-[n]2c2ncnn12 0.000

#8 CCc1cc(CC)[n](->[Ru+2])c2ncnn12 0.003

#8 CCc1nc2ncnn2c(CC)[cH]1->[Ru+2] 0.000

#9 CCc1cc(CC)n2nc[n](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c2n1 0.000

#10 CCc1cc(CC)[n](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c2ncnn12 0.000

#11 CCc1c[c]2(CC)->[Ru+2]<-[n]2c2ncnn12 0.000

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

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

#14 CCc1nc2ncnn2c(CC)[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#15 CCc1nc2ncnn2c(CC)[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 137 candidates

Pred: {"N": 2}