Compare #660 — BiometalDB

{"N": 4}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 1}

#2 Cc1cc(CC(C)C)nc2n1nc[n]2->[Ru+2] 0.887

#3 c1ccc(-[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)[cH]->6[cH]->73)cc1 0.165

#4 Cc1cc(CC(C)C)[n]2->[Ru+2]<-[n]3cnc2n13 0.133

#5 Cc1cc(CC(C)C)[n]2->[Ru+2]<-[n]3cnn1c32 0.078

#6 c1ccc(-c2cc[cH]3->[Ru+2]<-[cH]3c2)cc1 0.038

#7 c1ccc(-c2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)cc1 0.022

#8 C1=C[CH]2[Ru+2][CH]2C=C1c1ccccc1 0.013

#9 C1=C(c2ccccc2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.010

#10 c1ccc(-c2c[cH]3->[Ru+]4<-[cH](c2)[cH]->43)cc1 0.008

#11 c1ccc(-c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)cc1 0.008

#12 Cc1cc(CC(C)C)nc2nc[n](->[Ru+2])n12 0.006

#13 C1=C[CH]2[Ru+2][CH]2C(c2ccccc2)=C1 0.005

#14 C1=C[CH]2[CH]3C=C1C1=C[CH]4[CH](C=C1)[Ru+2]234 0.001

#15 C1=C[CH]2[CH]3C(=C1)C1=CC=C[CH]4[CH]1[Ru+2]243 0.001

#16 c1cc[cH]2->[Ru+2]3<-[cH]4ccc(-c2c1)c[cH]->34 0.000

#17 Cc1c[c]2(CC(C)C)->[Ru+2]<-[n]2c2ncnn12 0.000

#18 Cc1cc(CC(C)C)[n](->[Ru+2]2<-[cH]3cccc(-c4ccccc4)[cH]->23)c2ncnn12 0.000

#19 Cc1cc(CC(C)C)[n](->[Ru+2]2<-[cH]3ccc(-c4ccccc4)c[cH]->23)c2ncnn12 0.000

#20 c1cc2-c3cc[cH]4->[Ru+2](<-[cH](c1)c2)<-[cH]4c3 0.000

#21 c1cc2-c3ccc[cH]4->[Ru+2](<-[cH](c1)c2)<-[cH]34 0.000

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

#23 c1cc[cH]2->[Ru+2]3<-[cH]4cccc(-c2c1)[cH]->34 0.000

#24 c1cc2-c3cc[cH](->[Ru+2]4<-[cH](c1)[cH]->42)cc3 0.000

#25 Cc1[cH](->[Ru+2]2<-[cH]3cccc(-c4ccccc4)[cH]->23)c(CC(C)C)nc2ncnn12 0.000

#26 Cc1[cH](->[Ru+2]2<-[cH]3ccc(-c4ccccc4)c[cH]->23)c(CC(C)C)nc2ncnn12 0.000

#27 Cc1[cH](->[Ru+2])c(CC(C)C)nc2ncnn12 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"N": 2}