Compare #26 — BiometalDB

{"N": 3, "P": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 200 candidates

Pred: {"P": 1}

#2 CN1CN2CN(C1)C[P](C)(->[Ru+2])C2 0.963

#2 CN1CN2CN(C1)C[P](C)(->[Ru+2])C2 0.970

#2 CC1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234<-[P]1(C)CN2CN(C)CN(C2)C1 0.310

#3 C[N]12->[Ru+2]<-[P]3(C)CN(CN(C1)C3)C2 0.274

#3 C[N]12->[Ru+2]<-[P]3(C)CN(CN(C1)C3)C2 0.210

#3 CC1=CC=C[CH]2[CH]1[Ru+2]2<-[P]1(C)CN2CN(C)CN(C2)C1 0.200

#4 C[c]12->[Ru+2]3456<-[cH]([cH]->3[cH]->41)[cH]->5[cH]->62 0.223

#4 CN1CN2C[N]3(->[Ru+2]<-[P](C)(C2)C3)C1 0.030

#4 CC1=C[CH]2[CH](C=C1)[Ru+2]2<-[P]1(C)CN2CN(C)CN(C2)C1 0.160

#5 Cc1ccc[cH]2->[Ru+2]<-[cH]12 0.059

#5 CP1C[N]23->[Ru+2]4<-[N](C)(C2)C[N]->4(C1)C3 0.010

#5 CN1CN2CN(C1)C[P](C)(->[Ru+2]13456<-[cH]7[cH]->1[cH]->3[c]->4(C)[cH]->5[cH]->67)C... 0.140

#6 Cc1cc[cH]2->[Ru+2]<-[cH]2c1 0.037

#6 CN1CN2CP(C)C[N](->[Ru+2])(C1)C2 0.000

#6 Cc1cc[cH]2->[Ru+]3(<-[cH]1[cH]->32)<-[P]1(C)CN2CN(C)CN(C2)C1 0.020

#7 CN1CN2C[N]3(->[Ru+2]<-[P](C)(C2)C3)C1 0.033

#7 CP1CN2CN(C1)C[N](C)(->[Ru+2])C2 0.000

#7 Cc1c[cH]2->[Ru+]3(<-[cH](c1)[cH]->32)<-[P]1(C)CN2CN(C)CN(C2)C1 0.010

#8 Cc1cc[cH]2->[Ru+]3<-[cH]1[cH]->32 0.031

#8 CP1CN2C[N]3(C)->[Ru+2]<-[N](C2)(C1)C3 0.000

#8 Cc1c[cH]2->[Ru+2]34(<-[cH]1[cH]->3[cH]->42)<-[P]1(C)CN2CN(C)CN(C2)C1 0.010

#9 Cc1c[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.016

#9 CN1C[N]23->[Ru+2]<-[N](C1)(CP(C)C2)C3 0.000

#9 Cc1ccc[cH]2->[Ru+2](<-[cH]12)<-[P]1(C)CN2CN(C)CN(C2)C1 0.010

#10 Cc1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.012

#10 Cc1cc[cH]2->[Ru+2](<-[cH]2c1)<-[P]1(C)CN2CN(C)CN(C2)C1 0.000

#11 CC1=C[CH]2[Ru+2][CH]2C=C1 0.011

#11 Cc1cccc[cH]1->[Ru+2]<-[P]1(C)CN2CN(C)CN(C2)C1 0.000

#12 CP1C[N]23->[Ru+2]4<-[N](C)(C2)C[N]->4(C1)C3 0.007

#12 Cc1ccc[cH](->[Ru+2]<-[P]2(C)CN3CN(C)CN(C3)C2)c1 0.000

#13 CC1=CC=C[CH]2[Ru+2][CH]12 0.005

#13 Cc1cc[cH](->[Ru+2]<-[P]2(C)CN3CN(C)CN(C3)C2)cc1 0.000

#14 CC1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.005

#15 CN1CN2CP(C)C[N](->[Ru+2])(C1)C2 0.003

#16 CP1CN2CN(C1)C[N](C)(->[Ru+2])C2 0.002

#17 CP1CN2C[N]3(C)->[Ru+2]<-[N](C2)(C1)C3 0.000

#18 CN1C[N]23->[Ru+2]<-[N](C1)(CP(C)C2)C3 0.000

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

#20 Cc1cc[cH](->[Ru+2])cc1 0.000

#21 Cc1cccc[cH]1->[Ru+2] 0.000

Sequential multi-lig (v2) — 200 candidates

Pred: {"P": 2}