Compare #879 — BiometalDB

{"N": 6}

Ground Truth

0.429

Single-lig

0.500

Sequential

+0.071

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"N": 4}

#2 Clc1cc2c3ccccc3c3cc(Cl)c[n]4->[Ru+2]<-[n](c1)c2c34 0.985

#3 Clc1cnc2c(c1)c1ccccc1c1cc(Cl)c[n](->[Ru+2]34(<-[n]5cc(Cl)cc6c7ccccc7c7cc(Cl)c[n]... 0.024

#4 Clc1cnc2c(c1)c1ccccc1c1cc(Cl)c[n](->[Ru+2]3(<-[n]4cc(Cl)cc5c6ccccc6c6cc(Cl)cnc6c... 0.003

#5 Clc1cnc2c(c1)c1ccccc1c1cc(Cl)c[n](->[Ru+2]<-[n]3cc(Cl)cc4c5ccccc5c5cc(Cl)cnc5c43... 0.001

#6 Clc1cnc2c3ncc(Cl)cc3[c]34->[Ru+2]5678<-[cH]([cH]->5[cH]->63)[cH]->7[c]->84c2c1 0.000

#7 Clc1cnc2c(c1)c1cc[cH]3->[Ru+2]4<-[cH]3c1c1cc(Cl)c[n]->4c12 0.000

#8 Clc1cnc2c(c1)c1c(c3cc(Cl)cnc32)[CH]2[Ru+2][CH]2C=C1 0.000

#9 Clc1cnc2c(c1)c1c(c3cc(Cl)cnc32)=C[CH]2[Ru+2][CH]2C=1 0.000

#10 Clc1cnc2c(c1)c1c[cH]3->[Ru+2]4<-[cH]3cc1c1cc(Cl)c[n]->4c12 0.000

#11 Clc1cnc2c(c1)c1cccc[c]13->[Ru+2]<-[c]31cc(Cl)cnc21 0.000

#12 Clc1cnc2c(c1)c1cc[cH]3->[Ru+2]<-[cH]3c1c1cc(Cl)cnc12 0.000

#13 Clc1cnc2c3ncc(Cl)cc3[c]34->[Ru+2]<-[c]3(cccc4)c2c1 0.000

#14 Clc1cnc2c(c1)c1c[cH]3->[Ru+2]<-[cH]3cc1c1cc(Cl)cnc12 0.000

#15 Clc1cnc2c(c1)c1c[cH]3->[Ru+]4<-[cH](c1c1cc(Cl)cnc12)[cH]->43 0.000

#16 Clc1cnc2c(c1)c1c(c3cc(Cl)cnc32)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#17 Clc1cnc2c(c1)c1cc[cH]3->[Ru+2](<-[cH]3c1c1cc(Cl)cnc12)<-[n]1cc(Cl)cc2c3ccccc3c3c... 0.000

#18 Clc1cnc2c(c1)c1c[cH]3->[Ru+2](<-[cH]3cc1c1cc(Cl)cnc12)<-[n]1cc(Cl)cc2c3ccccc3c3c... 0.000

#19 Clc1cnc2c(c1)c1c3cc[cH]4->[Ru+2](<-[cH]5c(Cl)cnc2c35)<-[cH]14 0.000

#20 Clc1cnc2c(c1)c1cc[cH]3->[Ru+2]4<-[cH]5c(Cl)cnc2c5c1[cH]->43 0.000

#21 Clc1cnc2c(c1)c1c[cH]3->[Ru+2]4<-[cH]5c(Cl)cnc2c5c1c[cH]->43 0.000

#22 Clc1cnc2c(c1)c1cc[cH]3->[Ru+2](<-[cH]4c(Cl)cnc5c6ncc(Cl)cc6c6ccccc6c54)<-[cH]3c1... 0.000

#23 Clc1cnc2c(c1)c1ccc[cH](->[Ru+2]3<-[cH]4ccc5c6cc(Cl)cnc6c6ncc(Cl)cc6c5[cH]->34)c1... 0.000

#24 Clc1cnc2c(c1)c1ccccc1c1c2ncc(Cl)[cH]1->[Ru+2] 0.000

#25 Clc1cnc2c(c1)c1c[cH]3->[Ru+2](<-[cH]4c(Cl)cnc5c6ncc(Cl)cc6c6ccccc6c54)<-[cH]3cc1... 0.000

#26 Clc1cnc2c(c1)c1c[cH]3->[Ru+2](<-[cH]4cccc5c6cc(Cl)cnc6c6ncc(Cl)cc6c54)<-[cH]3cc1... 0.000

#27 Clc1cnc2c(c1)c1cc[cH](->[Ru+2]3<-[cH]4ccc5c6cc(Cl)cnc6c6ncc(Cl)cc6c5[cH]->34)cc1... 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"N": 12}