Compare #350 — BiometalDB

{"N": 3}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 225 candidates

Pred: {"N": 2}

#2 Clc1ccc(C2=[N]3->[Ru+2]<-[n]4c(N3C(c3ccccc3)C2)sc2ccccc24)cc1 0.992

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.351

#4 Clc1ccc(C2=NN3c4sc5ccccc5[n]4->[Ru+2]45678<-[cH]9[cH]->4[cH]->5[c]->6(C3C2)[cH]-... 0.001

#5 Clc1ccc(C2=NN(c3nc4ccccc4s3)C(c3cc[cH]4->[Ru+]5<-[cH]3[cH]->54)C2)cc1 0.000

#6 Clc1ccc(C2=NN3c4sc5ccccc5[n]4->[Ru+2]4<-[cH]5ccc(C3C2)c[cH]->45)cc1 0.000

#7 Clc1ccc(C2=NN(c3nc4ccccc4s3)C(c3c[cH]4->[Ru+2]56<-[cH]3[cH]->5[cH]->64)C2)cc1 0.000

#8 Clc1ccc(C2=NN(c3nc4c[cH]5->[Ru+2]<-[cH]5cc4s3)C(c3ccccc3)C2)cc1 0.000

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

#10 Clc1ccc(C2=NN(c3nc4ccccc4s3)C(C3=C[CH]4[CH]5[CH]6[CH]3[Ru+2]456)C2)cc1 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4nc(N5N=C(c6ccc(Cl)cc6)CC5c5ccccc5)sc43)<-... 0.000

#12 Clc1ccc(C2=NN3c4nc5c(s4)[CH]4[CH](C=C5)[Ru+2]45[CH]4C=CC=C(C3C2)[CH]45)cc1 0.000

#13 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc(C3CC(c4ccc(Cl)cc4)=NN3c3nc4ccccc4s3)c[cH]... 0.000

#14 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4sc(N5N=C(c6ccc(Cl)cc6)CC5c5ccccc5)nc4c3)<-... 0.000

#15 Clc1ccc(C2=NN3c4nc5cc[cH]6->[Ru+2](<-[cH]7ccccc7C3C2)<-[cH]6c5s4)cc1 0.000

#16 Clc1ccc2C3=NN(c4nc5ccc[cH](->[Ru+2]6<-[cH]1[cH]->62)c5s4)C(c1ccccc1)C3 0.000

#17 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3sc(N4N=C(c5ccc(Cl)cc5)CC4c4ccccc4)nc3[cH]... 0.000

#18 Clc1ccc(C2=NN3c4nc5c(ccc[cH]5->[Ru+2]5<-[cH]6cccc(C3C2)[cH]->56)s4)cc1 0.000

#19 Clc1ccc2C3=NN(c4nc5ccccc5s4)C(c4cc[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5c4)C3 0.000

#20 Clc1ccc2C3=NN(c4nc5cc[cH]6->[Ru+2](<-[cH]2c1)<-[cH]6c5s4)C(c1ccccc1)C3 0.000

#21 Clc1ccc(C2=NN3c4nc5c(cc[cH]6->[Ru+2](<-[cH]7ccc(C3C2)cc7)<-[cH]56)s4)cc1 0.000

#22 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3nc(N4N=C(c5ccc(Cl)cc5)CC4c4ccccc4)sc3[cH]... 0.000

#23 Clc1ccc2C3=NN(c4nc5c[cH](->[Ru+2]6<-[cH]1[cH]->62)ccc5s4)C(c1ccccc1)C3 0.000

#24 Clc1ccc(C2=NN3c4nc5c[cH](->[Ru+2]6<-[cH]7cccc(C3C2)[cH]->67)ccc5s4)cc1 0.000

#25 Clc1ccc(C2=NN3c4nc5cc[cH](->[Ru+2]6<-[cH]7ccc(C3C2)c[cH]->67)cc5s4)cc1 0.000

#26 Clc1ccc(C2=NN(c3nc4c[cH](->[Ru+2])ccc4s3)C(c3ccccc3)C2)cc1 0.000

Sequential multi-lig (v2) — 225 candidates

Pred: {"N": 1}