Compare #237 — BiometalDB

{"N": 4}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 118 candidates

Pred: {"N": 1}

#2 Cc1nc2n(nc[n]2->[Ru+2])c(C)c1C 0.937

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.350

#2 Cc1c(C)n2nc[n]3->[Ru+2]45678(<-[cH]9[cH]->4[c]->5(C(C)C)[cH]->6[cH]->7[c]->89C)<... 0.020

#3 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.316

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.110

#3 Cc1c(C)n2c3nc[n]2->[Ru+2]24567(<-[cH]8[cH]->2[c]->4(C(C)C)[cH]->5[cH]->6[c]->78C... 0.020

#4 Cc1c(C)n2c3nc[n]2->[Ru+2]<-[n]3c1C 0.149

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

#4 Cc1nc2n(nc[n]2->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->67C)c(C... 0.010

#5 Cc1c(C)n2nc[n]3->[Ru+2]<-[n](c1C)c23 0.087

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

#5 Cc1nc2nc[n](->[Ru+2]34567<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->78C)n2c(C... 0.000

#6 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.043

#6 Cc1c(C)[c]2(C)->[Ru+2]34567(<-[cH]8[cH]->3[c]->4(C(C)C)[cH]->5[cH]->6[c]->78C)<-... 0.000

#7 Cc1c(C)n2ncnc2[n](->[Ru+2])c1C 0.025

#7 Cc1c(C)n2ncnc2[n](->[Ru+2]23456<-[cH]7[cH]->2[c]->3(C(C)C)[cH]->4[cH]->5[c]->67C... 0.000

#8 Cc1nc2nc[n](->[Ru+2])n2c(C)c1C 0.011

#9 Cc1nc2n(nc[n]2->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c(C)c1C 0.001

#10 Cc1c(C)n2ncnc2[n](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)c1C 0.000

#11 Cc1c(C)[c]2(C)->[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

Sequential multi-lig (v2) — 118 candidates

Pred: {"N": 2}