Compare #154 — BiometalDB

{"N": 5}

Ground Truth

0.667

Single-lig

0.625

Sequential

-0.042

Δ Sequential

Single-ligand (v1) — 228 candidates

Pred: {"N": 2}

#2 C1C[NH2]->[Ru+2]<-[NH2]1 0.981

#2 C1C[NH2]->[Ru+2]<-[NH2]1 0.960

#3 Clc1cc(-c2ccccn2)[n]2->[Ru+2]<-[n]3ccccc3-c2c1 0.239

#3 C1C[NH2]->[Ru+]<-[NH2]1 0.950

#4 NCC[NH2]->[Ru+2] 0.003

#4 NCC[NH2]->[Ru+2] 0.010

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

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

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

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

#9 NCC[NH2]->[Ru+2]<-[n]1c(-c2ccccn2)cc(Cl)cc1-c1ccccn1 0.000

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

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

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

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

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

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

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

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

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

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

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

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

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

#23 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(-c2ccccn2)[cH]1->[Ru+2] 0.000

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

Sequential multi-lig (v2) — 228 candidates

Pred: {"N": 8}