Compare #337 — BiometalDB

{"O": 1, "N": 4}

Ground Truth

0.000

Single-lig

0.417

Sequential

+0.417

Δ Sequential

Single-ligand (v1) — 310 candidates

Pred: {"N": 1}

#2 [Ru+2]<-[n]1cccc2ccc3cccnc3c21 0.005

#2 CC1=CC2=[O]->[Ru+][O]c3cccc(c32)C1=O 0.620

#2 CC1=CC2=[O]->[Ru+]3([O]c4cccc(c42)C1=O)<-[n]1cccc2ccc4ccc[n]->3c4c21 0.440

#2 CC1=CC2=[O]->[Ru+]34([O]c5cccc(c52)C1=O)(<-[n]1cccc2ccc5ccc[n]->3c5c21)<-[n]1ccc... 0.290

#3 CC1=CC(=O)c2c([O][Ru+]<-[n]3cccc4ccc5cccnc5c43)cccc2C1=O 0.003

#3 CC1=CC(=O)c2c([O][Ru+])cccc2C1=O 0.160

#3 CC1=CC2=[O]->[Ru+]3([O]c4cccc(c42)C1=O)[CH]1C=Nc2c(ccc4cccnc24)[CH]13 0.010

#3 CC1=CC2=[O]->[Ru+]345([O]c6cccc(c62)C1=O)(<-[cH]1cc2c(nc[cH]->3[cH]->42)c2ncccc2... 0.100

#4 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]<-[n]3cccc4ccc5cccnc5c43)c12 0.000

#4 CC1=CC(=O)c2c3[O][Ru+]<-[O]=C1c2ccc3 0.140

#4 CC1=CC2=[O]->[Ru+]([O]c3cccc(c32)C1=O)<-[n]1cccc2ccc3cccnc3c21 0.010

#4 CC1=CC2=[O]->[Ru+]345([O]c6cccc(c62)C1=O)(<-[cH]1ccnc2c6nc[cH]->3[cH]->4c6ccc21)... 0.060

#5 CC1=CC(=O)c2c3[O-]->[Ru+2]<-[O]=C1c2ccc3 0.000

#5 CC1=CC2=[O]->[Ru+2]<-[O]=C1c1cccc([O-])c12 0.000

#5 CC1=CC2=[O]->[Ru+]34([O]c5cccc(c52)C1=O)<-[cH]1c2cccnc2c2c(ccc[n]->32)[cH]->41 0.000

#5 CC1=CC2=[O]->[Ru+]34([O]c5cccc(c52)C1=O)(<-[n]1cccc2ccc5ccc[n]->3c5c21)[CH]1C=Nc... 0.060

#6 c1cnc2c3ncccc3[cH]3->[Ru+2]<-[cH]3c2c1 0.000

#6 CC1=CC2=[O]->[Ru+2]<-[O-]c3cccc(c32)C1=O 0.000

#6 CC1=CC2=[O]->[Ru+]34([O]c5cccc(c52)C1=O)<-[cH]1cnc2c(ccc5ccc[n]->3c52)[cH]->41 0.000

#6 CC1=CC2=[O]->[Ru+]3([O]c4cccc(c42)C1=O)(<-[n]1cccc2ccc4cccnc4c21)<-[n]1cccc2ccc4... 0.040

#7 CC1=CC(=O)c2c([O][Ru+]<-[cH]3cc4cccnc4c4ncccc43)cccc2C1=O 0.000

#7 CC1=CC(=O)c2c3[O-]->[Ru+2]<-[O]=C1c2ccc3 0.000

#7 CC1=CC2=[O]->[Ru+]3([O]c4cccc(c42)C1=O)<-[cH]1c2cccnc2c2ncccc2[cH]->31 0.000

#7 CC1=CC2=[O]->[Ru+]345([O]c6cccc(c62)C1=O)(<-[cH]1cnc2c6ncccc6[cH]->3[cH]->4c2c1)... 0.030

#8 CC1=CC(=O)c2c3[O][Ru+]<-[cH](c3)cc2C1=O 0.000

#8 CC1=CC(=O)c2c3[O][Ru+]<-[cH](cc3)c2C1=O 0.000

#8 CC1=CC2=[O]->[Ru+]3([O]c4cccc(c42)C1=O)<-[cH]1cnc2c4ncccc4ccc2[cH]->31 0.000

#8 CC1=CC2=[O]->[Ru+]34([O]c5cccc(c52)C1=O)(<-[cH]1cnc2c5ncccc5ccc2[cH]->31)<-[n]1c... 0.020

#9 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c12 0.000

#9 C[C]12[Ru+2][CH]1C(=O)c1c([O-])cccc1C2=O 0.000

#9 CC1=CC2=[O]->[Ru+]([O]c3cccc(c32)C1=O)<-[cH]1cc2cccnc2c2ncccc21 0.000

#9 CC1=CC2=[O]->[Ru+]34([O]c5cccc(c52)C1=O)(<-[cH]1c2cccnc2c2ncccc2[cH]->31)<-[n]1c... 0.020

#10 CC1=CC(=O)c2c([O-])cccc2[C]12[O][Ru+2]2 0.000

#10 CC1=CC(=[O]->[Ru+2])c2c([O-])cccc2C1=O 0.000

#10 CC1=CC2=[O]->[Ru+]([O]c3cccc(c32)C1=O)<-[cH]1ccnc2c3ncccc3ccc21 0.000

#10 CC1=CC2=[O]->[Ru+]345([O]c6cccc(c62)C1=O)(<-[cH]1c2cccnc2c2c(ccc[n]->32)[cH]->41... 0.020

#11 CC1=CC(=O)c2c([O-])[cH]3->[Ru+]4<-[cH](c2C1=O)[cH]->43 0.000

#11 CC1=CC(=O)c2c([O-]->[Ru+2])cccc2C1=O 0.000

#11 CC1=CC2=[O]->[Ru+]34([O]c5cccc(c52)C1=O)<-[cH]1cc2c(nc[cH]->3[cH]->42)c2ncccc21 0.000

#11 CC1=CC2=[O]->[Ru+]345([O]c6cccc(c62)C1=O)(<-[cH]1cnc2c(ccc6c2nc[cH]->3[cH]->46)c... 0.010

#12 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2ccc3cccnc3c21 0.000

#12 CC1=CC(=O)c2c3[O][Ru+]<-[cH](c3)cc2C1=O 0.000

#12 CC1=CC2=[O]->[Ru+]34([O]c5cccc(c52)C1=O)<-[cH]1ccnc2c5nc[cH]->3[cH]->4c5ccc21 0.000

#12 CC1=CC2=[O]->[Ru+]345([O]c6cccc(c62)C1=O)(<-[cH]1cnc2c(ccc6ccc[n]->3c62)[cH]->41... 0.010

#13 CC1=CC(=O)c2c(c[cH]3->[Ru+2](<-[cH]3c2[O-])<-[n]2cccc3ccc4cccnc4c32)C1=O 0.000

#13 CC1=CC(=O)c2c([O-])cccc2C1=[O]->[Ru+2] 0.000

#13 CC1=CC2=[O]->[Ru+]([O]c3cccc(c32)C1=O)<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

#13 CC1=CC2=[O]->[Ru+]3([O]c4cccc(c42)C1=O)(<-[cH]1ccnc2c4ncccc4ccc21)<-[n]1cccc2ccc... 0.000

#14 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](cc3[cH]->54)c2c1 0.000

#14 CC1=C[C]2([O][Ru+2]2)c2c([O-])cccc2C1=O 0.000

#14 CC1=CC2=[O]->[Ru+]34([O]c5cccc(c52)C1=O)<-[cH]1cnc2c5ncccc5[cH]->3[cH]->4c2c1 0.000

#14 CC1=CC2=[O]->[Ru+]3([O]c4cccc(c42)C1=O)(<-[cH]1cc2cccnc2c2ncccc21)<-[n]1cccc2ccc... 0.000

#15 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](c2c1)[cH]->5c3c4 0.000

#15 CC1=CC(=O)c2c([O-])cccc2[C]12[O][Ru+2]2 0.000

#15 CC1=CC2=[O]->[Ru+]34([O]c5cccc(c52)C1=O)<-[cH]1cnc2c(ccc5c2nc[cH]->3[cH]->45)c1 0.000

#15 CC1=CC2=[O]->[Ru+]3([O]c4cccc(c42)C1=O)(<-[cH]1cnc2c(ccc4cccnc42)c1)<-[n]1cccc2c... 0.000

#16 c1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

#16 CC1=CC(=O)c2c([O-])[cH]3->[Ru+]4<-[cH](c2C1=O)[cH]->43 0.000

#17 c1c[cH]2->[Ru+2]3<-[cH]4cnc5c(n1)c2ccc5[cH]->34 0.000

#17 CC1=CC(=O)c2c(c[cH]3->[Ru+2]<-[cH]3c2[O-])C1=O 0.000

#18 [Ru+2]<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

#18 CC1=CC(=O)c2c([O-])c[cH]3->[Ru+2]<-[cH]3c2C1=O 0.000

#19 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2c3cccnc3c3ncccc3[cH]->12 0.000

#19 CC1=[CH](->[Ru+2])C(=O)c2c([O-])cccc2C1=O 0.000

#20 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)cnc12 0.000

#20 CC1=CC(=O)c2c([O-])cc[cH](->[Ru+2])c2C1=O 0.000

#21 CC1=CC(=O)c2c([O-])cc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)c2C1=O 0.000

#21 CC1=CC(=O)c2c(cc[cH](->[Ru+2])c2[O-])C1=O 0.000

#22 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#22 CC1=CC(=O)c2c([O-])c[cH](->[Ru+2])cc2C1=O 0.000

#23 CC1=CC(=O)c2c(cc[cH](->[Ru+2])c2[O-])C1=O 0.000

#24 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)cnc12 0.000

#25 CC1=CC(=O)c2c(cc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)c2[O-])C1=O 0.000

#26 CC1=CC(=O)c2c([O-])c[cH](->[Ru+2])cc2C1=O 0.000

#27 CC1=CC(=O)c2c([O-])c[cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54)<-[cH]3c2C1=O 0.000

#28 CC1=CC(=O)c2c([O-])c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)cc2C1=O 0.000

#29 CC1=CC(=O)c2c(c[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6ccc54)<-[cH]3c2[O-])C1=O 0.000

#30 CC1=CC(=O)c2c(c[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)c4)<-[cH]3c2[O-])C1=O 0.000

Sequential multi-lig (v2) — 310 candidates

Pred: {"O": 6, "N": 6}