Compare #234 — BiometalDB

{"N": 8}

Ground Truth

0.250

Single-lig

0.667

Sequential

+0.417

Δ Sequential

Single-ligand (v1) — 299 candidates

Pred: {"N": 2}

#2 Cc1cc(C)c2c(c1)[n]1->[Ru+2]<-[n]2c2c3cccnc3c3ncccc3c21 0.270

#2 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3nc2c1)c6c45 0.980

#2 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c4nc5cc(C)cc(C)c5nc4c4ccc[n]-... 0.160

#2 Cc1cc[n]2->[Ru+2]34(<-[n]5ccc(C)cc5-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]... 0.200

#3 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1c2cc(C)cc(C)c2[n]->3c2c3cccnc3c3nc... 0.079

#3 Cc1cc(C)c2c(c1)[n]1->[Ru+2]<-[n]2c2c3cccnc3c3ncccc3c21 0.470

#3 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[n]3cccc4c5nc6cc(C)cc(C)c6nc5c5ccc[n]->2c5c43)c... 0.000

#3 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]23(<-[n]4ccc(C)cc4-c4cc(C)cc[n]->24)<-[n]2cccc4c5n... 0.000

#4 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1... 0.022

#4 Cc1cc(C)c2c(c1)[n]1->[Ru+2]34<-[n]5cccc6c5c5c(ccc[n]->35)c(c61)[n]->42 0.220

#4 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[n]4cccc5c6nc7cc(C)cc(C)c7nc6c6ccc[n]->3c6c54)cn... 0.000

#4 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]23(<-[n]4ccc(C)cc4-c4cc(C)cc[n]->24)<-[n]2cccc4c5... 0.000

#5 Cc1cc(C)c2c(c1)[n]1->[Ru+2]3<-[n]4cccc5c4c4ncccc4c(c51)[n]->32 0.021

#5 Cc1cc(C)c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2])c3nc2c1 0.030

#5 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[n]3cccc4c5nc6cc(C)cc(C)c6nc5c5ccc[n]->2c5c43)... 0.000

#5 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]34(<-[n]5ccc(C)cc5-c5cc(C)cc[n]->35)<-[n]3cccc5c6nc... 0.000

#6 Cc1cc(C)c2nc3c4ccc[n](->[Ru+2])c4c4ncccc4c3nc2c1 0.012

#6 Cc1cc(C)c2nc3c4ccc[n](->[Ru+2])c4c4ncccc4c3nc2c1 0.030

#7 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c4nc5cc(C)cc(C)c5[n]->3c4c3cc... 0.005

#7 Cc1cc(C)c2c(c1)[n]1->[Ru+2]3<-[n]4cccc5c4c4ncccc4c1c5[n]->32 0.030

#8 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]23<-[n]4cccc5c4c4ncccc4c4c5[n]->2c2c(C)cc(C)cc2[n]... 0.001

#8 Cc1cc(C)c2c(c1)[n]1->[Ru+2]3<-[n]4cccc5c4c4ncccc4c(c51)[n]->32 0.030

#9 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]23<-[n]4cccc5c4c4ncccc4c4c5[n]->2c2cc(C)cc(C)c2[n]... 0.001

#9 Cc1cc(C)c2c(c1)nc1c3ccc[n]4->[Ru+2]5<-[n]6cccc(c6c34)c1[n]->52 0.020

#10 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)<-[n]2c3c(C)cc(... 0.001

#10 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]6<-[n]7cccc(c7c45)c3[n]->6c2c1 0.020

#11 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2(<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)<-[n]2cccc3c4nc... 0.001

#11 Cc1cc(C)c2c(c1)nc1c3cccnc3c3ncccc3c1[n]2->[Ru+2] 0.010

#12 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]23<-[n]4cccc5c6nc7cc(C)cc(C)c7[n]->2c6c2ccc[n]->3c... 0.001

#12 Cc1cc(C)c2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2])c2c1 0.010

#13 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]23(<-[n]4ccc(C)cc4-c4cc(C)cc[n]->24)<-[n]2cccc4c2c... 0.001

#13 Cc1cc(C)c2c(c1)nc1c3cccnc3c3c4ccc[n]3->[Ru+2]<-[n]2c41 0.010

#14 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]23(<-[n]4ccc(C)cc4-c4cc(C)ccn4)<-[n]4cccc5c6nc7cc(... 0.000

#14 Cc1cc(C)c2nc3c4cccnc4c4c5ccc[n]4->[Ru+2]<-[n](c2c1)c53 0.010

#15 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]6<-[cH]7cnc(c(c3nc2c1)[cH]->67)c45 0.000

#15 Cc1cc(C)c2c(c1)nc1c3ccc[n]4->[Ru+2]<-[n]2c1c1cccnc1c34 0.000

#16 Cc1cc(C)c2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]5c4c3[n]->6c2c1 0.000

#16 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]<-[n](c2c1)c3c1cccnc1c45 0.000

#17 Cc1cc(C)c2nc3c(nc2c1)c1cccnc1c1nc[cH]2->[Ru+2]<-[cH]2c13 0.000

#17 Cc1cc(C)c2nc3c4c(c5ncccc5c3nc2c1)N=C[CH]1[Ru+2][CH]41 0.000

#18 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[n]3cccc4c3c3ncccc3c3nc5c(C)cc(C)cc5[n]->2c43)c... 0.000

#18 Cc1cc(C)c2nc3c(nc2c1)c1c(c2ncccc23)N=C[CH]2[Ru+2][CH]12 0.000

#19 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc6cc(C)cc(C)c6nc5c4[cH]->23... 0.000

#19 Cc1cc(C)c2nc3c(nc2c1)c1ccc[n]2->[Ru+2]4<-[cH]5cnc(c3[cH]->45)c12 0.000

#20 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc6c(C)cc(C)cc6nc5c4[cH]->23... 0.000

#20 Cc1cc(C)c2nc3c4ccc[n]5->[Ru+2]6<-[cH]7cnc(c(c3nc2c1)[cH]->67)c45 0.000

#21 Cc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]1c(C)c2nc3c4[cH]->65 0.000

#21 Cc1cc(C)c2c(c1)nc1c3cccnc3c3nc[cH]4->[Ru+2]5<-[cH]4c3c1[n]->52 0.000

#22 Cc1cc(C)[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc1c2nc6c5[cH]->34 0.000

#22 Cc1cc(C)c2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]5c4c3[n]->6c2c1 0.000

#23 Cc1cc(C)[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc2c1nc6c5[cH]->34 0.000

#23 Cc1cc(C)c2nc3c(nc2c1)c1cccnc1c1nc[cH]2->[Ru+2]<-[cH]2c13 0.000

#24 Cc1cc(C)c2nc3c(nc2c1)c1c2ncc[cH]1->[Ru+2]1<-[cH]4cnc2c3[cH]->14 0.000

#24 Cc1cc(C)c2nc3c4cccnc4c4nc[cH]5->[Ru+2]<-[cH]5c4c3nc2c1 0.000

#25 Cc1cc(C)c2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3nc2c1)[cH]->67 0.000

#25 Cc1cc(C)c2c(c1)nc1c3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n]2c1c1cccnc14 0.000

#26 Cc1cc(C)c2nc3c4cccnc4c4nc[cH](->[Ru+2])cc4c3nc2c1 0.000

#26 Cc1cc(C)c2nc3c4c5nc[cH]6->[Ru+2](<-[cH]46)<-[n](c2c1)c3c1cccnc15 0.000

#27 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc7cc(C)cc(C)c7nc6c5[cH]->34)... 0.000

#27 Cc1cc2nc3c4nc2c(C)[cH]1->[Ru+2]1<-[cH]2cnc(c5ncccc54)c3[cH]->12 0.000

#28 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc7c(C)cc(C)cc7nc6c5[cH]->34)... 0.000

#28 Cc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]1c(C)c2nc3c4[cH]->65 0.000

#29 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc6c(C)cc(C)cc6nc5c4[cH]->2... 0.000

#29 Cc1cc(C)[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc1c2nc6c5[cH]->34 0.000

#30 Cc1cc(C)[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc2c1nc6c5[cH]->34 0.000

#31 Cc1cc(C)c2nc3c(nc2c1)c1c2nc[cH]4->[Ru+2](<-[cH]5ccnc2c35)<-[cH]14 0.000

#32 Cc1cc(C)c2nc3c(nc2c1)c1c2ncc[cH]1->[Ru+2]1<-[cH]4cnc2c3[cH]->14 0.000

#33 Cc1cc(C)c2nc3c(nc2c1)c1c[cH]2->[Ru+2]4<-[cH]5cnc(c1nc2)c3[cH]->45 0.000

#34 Cc1cc(C)c2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3nc2c1)[cH]->67 0.000

#35 Cc1cc(C)c2nc3c4c[cH](->[Ru+2])cnc4c4ncccc4c3nc2c1 0.000

#36 Cc1cc(C)c2nc3c4cccnc4c4nc[cH](->[Ru+2])cc4c3nc2c1 0.000

#37 Cc1cc2nc3c4cccnc4c4ncccc4c3nc2c(C)[cH]1->[Ru+2] 0.000

#38 Cc1cc(C)c2nc3c(nc2c1)c1cccnc1c1ncc[cH](->[Ru+2])c13 0.000

#39 Cc1cc(C)[cH](->[Ru+2])c2nc3c4cccnc4c4ncccc4c3nc12 0.000

#40 Cc1cc(C)c2nc3c4cccnc4c4ncc[cH](->[Ru+2])c4c3nc2c1 0.000

Sequential multi-lig (v2) — 299 candidates

Pred: {"N": 12}