Compare #578 — BiometalDB

{"N": 2}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 1}

#2 COc1ccc(/N=C/c2ccccc2[NH2]->[Ru+2])cc1 0.428

#3 COc1ccc([N]2[Ru+2][CH]2c2ccccc2N)cc1 0.023

#4 COc1ccc(/[N](->[Ru+2])=C/c2ccccc2N)cc1 0.003

#5 COc1ccc(/N=C/C2=C(N)[CH]3[Ru+2][CH]3C=C2)cc1 0.001

#6 COc1ccc(/N=C/c2c(N)c[cH]3->[Ru+]4<-[cH]2[cH]->43)cc1 0.000

#7 COc1ccc(/N=C/c2c[cH]3->[Ru+]4<-[cH](c2N)[cH]->43)cc1 0.000

#8 COc1ccc(/N=C/C2=C(N)C=C[CH]3[Ru+2][CH]23)cc1 0.000

#9 COc1ccc(/N=C/c2c[cH]3->[Ru+2]<-[cH]3cc2N)cc1 0.000

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

#11 COc1ccc(/N=C/c2ccc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)c2N)cc1 0.000

#12 COc1ccc(/N=C/c2cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3c2N)cc1 0.000

#13 COc1ccc(/N=C/c2ccccc2N)c[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.000

#14 COc1ccc(/N=C/c2c(N)cc[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]23)cc1 0.000

#15 COc1ccc(/N=C/c2c(N)ccc[cH]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cc1 0.000

#16 COc1ccc(/N=C/c2cc[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)cc2N)cc1 0.000

#17 COc1ccc2/N=C/c3ccc[cH](->[Ru+2]4<-[cH]2[cH]->41)c3N 0.000

#18 COc1ccc(/N=C/c2c(N)cc[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]23)cc1 0.000

#19 COc1ccc(/N=C/c2ccccc2N)[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc3C)<-[cH]12 0.000

#20 COc1ccc(/N=C/c2c[cH]3->[Ru+2](<-[cH]4cc(C)ccc4C(C)C)<-[cH]3cc2N)cc1 0.000

#21 COc1ccc(/N=C/c2c(N)ccc[cH]2->[Ru+2])cc1 0.000

#22 COc1ccc2/N=C/c3c(N)ccc[cH]3->[Ru+2]3<-[cH]2[cH]->31 0.000

#23 COc1ccc2/N=C/c3c(N)cc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#24 COc1ccc(/N=C/c2c[cH](->[Ru+2]3<-[cH]4c(C)ccc(C(C)C)[cH]->34)ccc2N)cc1 0.000

#25 COc1ccc(/N=C/c2c[cH]3->[Ru+2](<-[cH]4cc(C(C)C)ccc4C)<-[cH]3cc2N)cc1 0.000

#26 COc1ccc2/N=C/c3c(N)cc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34 0.000

#27 COc1ccc2/N=C/c3cc[cH](->[Ru+2]4<-[cH]2[cH]->41)cc3N 0.000

#28 COc1ccc2/N=C/c3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cc3N 0.000

#29 COc1ccc2/N=C/c3c[cH](->[Ru+2]4<-[cH]2[cH]->41)ccc3N 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 2}