Compare #155 — BiometalDB

{"N": 5}

Ground Truth

1.000

Single-lig

0.625

Sequential

-0.375

Δ Sequential

Single-ligand (v1) — 264 candidates

Pred: {"N": 2}

#2 C1CC[C@@H]2[NH2]->[Ru+2]<-[NH2][C@H]2C1 0.998

#2 Clc1cc2-c3cccc[n]3->[Ru+2]3<-[n]4ccccc4-c(c1)[n]->32 0.980

#2 Clc1cc2-c3cccc[n]3->[Ru+2]34(<-[NH2][C@H]5CCCC[C@@H]5[NH2]->3)<-[n]3ccccc3-c(c1)... 0.990

#3 C1CC[C@@H]2[NH2]->[Ru+]<-[NH2][C@H]2C1 0.944

#3 Clc1cc(-c2ccccn2)[n]2->[Ru+2]<-[n]3ccccc3-c2c1 0.280

#3 Clc1cc2-c3cccc[n]3->[Ru+]34(<-[NH2][C@H]5CCCC[C@@H]5[NH2]->3)<-[n]3ccccc3-c(c1)[... 0.960

#4 Clc1cc(-c2ccccn2)[n]2->[Ru+2]<-[n]3ccccc3-c2c1 0.194

#4 Clc1cc(-c2ccccn2)nc(-c2cccc[n]2->[Ru+2])c1 0.000

#4 N[C@H]1CCCC[C@@H]1[NH2]->[Ru+2]12<-[n]3ccccc3-c3cc(Cl)cc(-c4cccc[n]->14)[n]->23 0.000

#5 N[C@H]1CCCC[C@@H]1[NH2]->[Ru+2] 0.001

#5 Clc1cc2-c3cccc[n]3->[Ru+2]<-[n]3ccccc3-c(c1)n2 0.000

#6 Clc1cc(C2=C[CH]3[Ru+2][CH]3C=N2)nc(-c2ccccn2)c1 0.000

#6 Clc1cc(-c2ccccn2)[n](->[Ru+2])c(-c2ccccn2)c1 0.000

#7 Clc1cc(-c2ccccn2)nc(-c2ncc[cH]3->[Ru+2]<-[cH]23)c1 0.000

#8 N[C@H]1CCCC[C@@H]1[NH2]->[Ru+2]<-[n]1ccccc1-c1cc(Cl)cc(-c2ccccn2)n1 0.000

#8 Clc1cc(C2=C[CH]3[Ru+2][CH]3C=N2)nc(-c2ccccn2)c1 0.000

#9 Clc1cc(-c2ccccn2)nc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)c1 0.000

#9 Clc1cc(-c2ccccn2)nc(-c2c[cH]3->[Ru+2]<-[cH]3cn2)c1 0.000

#10 N[C@H]1CCCC[C@@H]1[NH2]->[Ru+2]<-[n]1c(-c2ccccn2)cc(Cl)cc1-c1ccccn1 0.000

#10 Clc1cc(-c2ccccn2)nc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)c1 0.000

#11 Clc1cc(-c2ccccn2)[n]2->[Ru+2]3<-[cH]4ccnc(-c2c1)[cH]->34 0.000

#11 Clc1cc2-c3c[cH]4->[Ru+2](<-[cH]4cn3)<-[n]3ccccc3-c(c1)n2 0.000

#12 Clc1cc2-c3ncc[cH]4->[Ru+2](<-[cH]34)<-[n]3ccccc3-c(c1)n2 0.000

#12 Clc1cc(-c2ccccn2)[n]2->[Ru+2]3<-[cH]4ccnc(-c2c1)[cH]->34 0.000

#13 Clc1cc(-c2ccccn2)[n]2->[Ru+2]3<-[cH]4cnc(-c2c1)c[cH]->34 0.000

#13 Clc1cc2-c3ncc[cH]4->[Ru+2](<-[cH]34)<-[n]3ccccc3-c(c1)n2 0.000

#14 Clc1cc(-c2ccccn2)nc(-c2cc[cH](->[Ru+2])cn2)c1 0.000

#14 Clc1cc(-c2ccccn2)[n]2->[Ru+2]3<-[cH]4cnc(-c2c1)c[cH]->34 0.000

#15 Clc1cc2-c3cc[cH](->[Ru+2]4<-[cH]5cnc(-c(c1)n2)c[cH]->45)cn3 0.000

#15 Clc1cc(-c2ccccn2)nc(-c2cc[cH](->[Ru+2])cn2)c1 0.000

#16 Clc1cc2-c3cc[cH](->[Ru+2]4<-[cH]5ccnc(-c(c1)n2)[cH]->45)cn3 0.000

#16 Clc1cc2-c3cc[cH](->[Ru+2]4<-[cH]5cnc(-c(c1)n2)c[cH]->45)cn3 0.000

#17 Clc1cc(-c2ccccn2)nc(-c2nccc[cH]2->[Ru+2])c1 0.000

#17 Clc1cc2-c3cc[cH](->[Ru+2]4<-[cH]5ccnc(-c(c1)n2)[cH]->45)cn3 0.000

#18 Clc1cc2-c3c[cH](->[Ru+2]4<-[cH]5cnc(-c(c1)n2)c[cH]->45)ccn3 0.000

#19 Clc1cc2-c3c[cH](->[Ru+2]4<-[cH]5ccnc(-c(c1)n2)[cH]->45)ccn3 0.000

#19 Clc1cc(-c2ccccn2)nc(-c2nccc[cH]2->[Ru+2])c1 0.000

#20 Clc1cc(-c2ccccn2)nc2-c3ncc[cH]4->[Ru+2](<-[cH]12)<-[cH]34 0.000

#20 Clc1cc2-c3c[cH](->[Ru+2]4<-[cH]5ccnc(-c(c1)n2)[cH]->45)ccn3 0.000

#21 Clc1cc2-c3c[cH]4->[Ru+2](<-[cH]5cccnc5-c(c1)n2)<-[cH]4cn3 0.000

#21 Clc1cc(-c2ccccn2)nc2-c3ncc[cH]4->[Ru+2](<-[cH]12)<-[cH]34 0.000

#22 Clc1cc(-c2ccccn2)nc2-c3c[cH]4->[Ru+2](<-[cH]12)<-[cH]4cn3 0.000

#22 Clc1cc2-c3c[cH]4->[Ru+2](<-[cH]5cccnc5-c(c1)n2)<-[cH]4cn3 0.000

#23 Clc1cc2-c3nccc[cH]3->[Ru+2]3<-[cH]4ccnc(-c(c1)n2)[cH]->34 0.000

#23 Clc1cc(-c2ccccn2)nc2-c3c[cH]4->[Ru+2](<-[cH]12)<-[cH]4cn3 0.000

#24 Clc1cc2-c3c[cH]4->[Ru+2](<-[cH]1c(-c1ccccn1)n2)<-[cH]4cn3 0.000

#24 Clc1cc(-c2ccccn2)nc(-c2c[cH](->[Ru+2])ccn2)c1 0.000

#25 Clc1cc(-c2ccccn2)nc(-c2c[cH](->[Ru+2])ccn2)c1 0.000

#25 Clc1cc2-c3c[cH]4->[Ru+2](<-[cH]1c(-c1ccccn1)n2)<-[cH]4cn3 0.000

#26 Clc1cc(-c2ccccn2)nc(-c2ccccn2)[cH]1->[Ru+2] 0.000

#26 Clc1cc2-c3nccc[cH]3->[Ru+2]3<-[cH]4ccnc(-c(c1)n2)[cH]->34 0.000

#27 Clc1cc2-c3ncc[cH]4->[Ru+2](<-[cH]1c(-c1ccccn1)n2)<-[cH]34 0.000

#27 Clc1cc(-c2ccccn2)nc(-c2ccccn2)[cH]1->[Ru+2] 0.000

#28 Clc1cc2-c3ncc[cH]4->[Ru+2](<-[cH]1c(-c1ccccn1)n2)<-[cH]34 0.000

Sequential multi-lig (v2) — 264 candidates

Pred: {"N": 8}