Compare #6132 — BiometalDB

{"N": 3, "O": 3}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 216 candidates

Pred: {"S": 1, "N": 1}

#2 Fc1ccc(NC2=[S]->[Ru+2]<-[n]3ccccc32)cc1 0.993

#3 Fc1ccc([NH]2->[Ru+]<-[n]3ccccc3C2=S)cc1 0.003

#4 Fc1ccc([NH]2->[Ru+2]<-[n]3ccccc3C2=S)cc1 0.001

#5 Fc1ccc(NC(=S)c2cccc[n]2->[Ru+2])cc1 0.000

#6 Fc1ccc(NC(=S)c2ncc[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#7 Fc1ccc(NC(=S)[c]23->[Ru+2]<-[n]2cccc3)cc1 0.000

#8 Fc1ccc(NC(=S)c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)cc1 0.000

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

#10 Cc1ccc(N)[cH](->[Ru+2]2<-[cH]3c(F)ccc(NC(=S)c4ccccn4)[cH]->23)c1 0.000

#11 Fc1ccc2NC(=S)c3ncc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#12 Fc1ccc2NC(=S)c3cc[cH](->[Ru+2]4<-[cH]1[cH]->42)cn3 0.000

#13 Cc1ccc(N)[cH]2->[Ru+2](<-[cH]3cc(NC(=S)c4ccccn4)ccc3F)<-[cH]12 0.000

#14 Fc1ccc2NC(=S)c3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cn3 0.000

#15 Cc1ccc(N)[cH]2->[Ru+2](<-[cH]3ccc(C(=S)Nc4ccc(F)cc4)nc3)<-[cH]12 0.000

#16 Fc1ccc2NC(=S)c3nccc[cH]3->[Ru+2]3<-[cH]1[cH]->32 0.000

#17 Cc1ccc(N)[cH](->[Ru+2]2<-[cH]3ccnc(C(=S)Nc4ccc(F)cc4)[cH]->23)c1 0.000

#18 Cc1ccc(N)[cH]2->[Ru+2](<-[cH]3cccnc3C(=S)Nc3ccc(F)cc3)<-[cH]12 0.000

#19 Fc1ccc2NC(=S)c3ncc[cH]4->[Ru+2](<-[cH]1c2)<-[cH]34 0.000

#20 Fc1ccc2NC(=S)c3c[cH](->[Ru+2]4<-[cH]1[cH]->42)ccn3 0.000

#21 Fc1ccc(NC(=S)c2cc[cH](->[Ru+2])cn2)cc1 0.000

#22 Cc1ccc(N)c[cH]1->[Ru+2]1<-[cH]2c(F)ccc(NC(=S)c3ccccn3)[cH]->12 0.000

#23 Fc1ccc(NC(=S)c2ccccn2)c[cH]1->[Ru+2] 0.000

#24 Cc1ccc(N)c[cH]1->[Ru+2]1<-[cH]2cnc(C(=S)Nc3ccc(F)cc3)c[cH]->12 0.000

#25 Cc1ccc(N)c[cH]1->[Ru+2]1<-[cH]2ccnc(C(=S)Nc3ccc(F)cc3)[cH]->12 0.000

Sequential multi-lig (v2) — 216 candidates

Pred: C:6(eta)