Compare #761 — BiometalDB

{"N": 6}

Ground Truth

0.333

Single-lig

0.250

Sequential

-0.083

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 2}

#2 CNC(=S)N/N=C/c1ccc2ccc3ccc(/C=N/NC(=S)NC)[n]4->[Ru+2]<-[n]1c2c34 0.411

#3 CNC(=S)N/N=C/c1ccc2ccc3ccc4C=[N](NC(=S)NC)->[Ru+2]5<-[n]4c3c2[n]->51 0.177

#4 CNC(=S)N/N=C/c1ccc2ccc3ccc(/C=[N]4/NC(NC)=[S]->[Ru+2]<-4)nc3c2n1 0.163

#5 CC#[N]->[Ru+2] 0.048

#6 CNC(=S)N/N=C/c1ccc2ccc3ccc4/C=[N](/NC(=S)NC)->[Ru+2]<-[n]4c3c2n1 0.010

#7 CNC(=S)N/N=C/c1ccc2ccc3ccc4/C=N/NC(NC)=[S]->[Ru+2]<-[n]1c2c3n4 0.006

#8 CNC(=S)N/N=C/c1ccc2ccc3ccc4/C=N/NC(NC)=[S]->[Ru+2]<-[n]4c3c2n1 0.005

#9 C[C]1=[N][Ru+2]1 0.004

#10 CNC(=S)N/N=C/c1ccc2ccc3ccc4/C=N/NC(=S)[NH](C)->[Ru+2]5<-[n]1c2c3[n]->54 0.003

#11 CNC(=S)N/N=C/c1ccc2ccc3ccc(/C=N/NC(=S)[NH](C)->[Ru+2])nc3c2n1 0.000

#12 CNC(=S)N/N=C/c1ccc2ccc3ccc4/C=N/NC(=S)[NH](C)->[Ru+2]<-[n]1c2c3n4 0.000

#13 CNC(=S)N/N=C/c1ccc2ccc3ccc4/C=N/NC(=S)[NH](C)->[Ru+2]<-[n]4c3c2n1 0.000

#14 CNC(=S)N/N=C/c1ccc2ccc3c(nc(/C=N/NC(=S)NC)[cH]4->[Ru+2]<-[cH]34)c2n1 0.000

#15 CNC(=S)N/N=C/c1ccc2ccc3ccc4/C=[N](/NC(=S)NC)->[Ru+2]<-[n]1c2c3n4 0.000

#16 CNC(=S)N/N=C/c1ccc2c(n1)c1c3ccc(/C=N/NC(=S)NC)[n]1->[Ru+2]1<-[cH]2[cH]->13 0.000

#17 CNC(=S)N/N=C/c1nc2c3ccc4ccc(/C=N/NC(=S)NC)[n](->[Ru+2]5<-[cH]1[cH]->53)c42 0.000

#18 CNC(=S)N/N=C/c1ccc2ccc3ccc(/C=[N](->[Ru+2])/NC(=S)NC)nc3c2n1 0.000

#19 CNC(=S)N/[N]1=C/c2ccc3ccc4ccc(/C=[N](/NC(=S)NC)->[Ru+2]<-1)nc4c3n2 0.000

#20 CNC(=S)N/N=C/c1ccc2c[cH](->[Ru+2])c3ccc(/C=N/NC(=S)NC)nc3c2n1 0.000

#21 CNC(=S)N/N=C/c1ccc2c(n1)c1nc(/C=N/NC(=S)NC)[cH]3->[Ru+2]4<-[cH]2cc1[cH]->43 0.000

#22 CNC(=S)N/N=C/c1c[cH]2->[Ru+2]3<-[cH]4c(/C=N/NC(=S)NC)nc5c(n1)c2ccc5[cH]->34 0.000

#23 CNC(=S)N/N=C/c1ccc2c(n1)c1nc(/C=N/NC(=S)NC)[cH]3->[Ru+2]4<-[cH]2[cH]->4c1c3 0.000

#24 CNC(=S)N/N=C/c1nc2c3ccc4c2nc(/C=N/NC(=S)NC)[cH]2->[Ru+2](<-[cH]1c3)<-[cH]42 0.000

#25 C[NH]1C(=S)N/N=C/c2nc3c4ccc5c[cH]6->[Ru+2]<-1(<-[cH]2c4)<-[NH](C)C(=S)N/N=C/c6nc... 0.000

#26 C[NH]1C(=S)N/N=C/c2ccc3c(n2)c2nc4/C=N/NC(=S)[NH](C)->[Ru+2]<-15<-[cH]4cc2c[cH]->... 0.000

#27 C[NH]1C(=S)N/N=C/c2c[cH]3->[Ru+2]<-14<-[cH]1cc3c(n2)c2nc(/C=N/NC(=S)[NH]->4C)ccc... 0.000

#28 C[NH]1C(=S)N/N=C/c2c[cH]3->[Ru+2]<-14<-[cH]1cc(/C=N/NC(=S)[NH]->4C)nc4c(n2)c3ccc... 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 2, "S": 2}