Compare #601 — BiometalDB

{"N": 8}

Ground Truth

0.333

Single-lig

0.667

Sequential

+0.333

Δ Sequential

Single-ligand (v1) — 261 candidates

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

#2 CNC1=[O]->[Ru+2]<-[n]2ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc21 0.870

#3 c1cc[n]2->[Ru+2]3(<-[n]4ccccc4-c2c1)<-[n]1ccccc1-c1cccc[n]->31 0.278

#4 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[n]1->[Ru+2]12(<-[n]3cccc... 0.064

#5 C[NH]1->[Ru+]<-[n]2ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2C1=O 0.012

#6 C[NH]1->[Ru+2]<-[n]2ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc2C1=O 0.004

#7 [Ru+2]<-[n]1ccccc1-c1ccccn1 0.000

#8 CNC(=[O]->[Ru+2])c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 0.000

#9 C[NH]1C(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cc[n]2->[Ru+2]<-1<-[n]1... 0.000

#10 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

#11 C1=NC(c2ccccn2)=C[CH]2[Ru+2][CH]12 0.000

#12 CNC(=O)c1cc2Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)[cH]4->[Ru+2](<-[cH]2cn1)<-[cH]... 0.000

#13 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc[n]1->[Ru+2]1<-[cH]2cnc(-... 0.000

#14 CNC(=O)c1cc2Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)c(Cl)[cH]5->[Ru+2](<-[cH]2cn1)<-[cH]45)c... 0.000

#15 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c[cH]2->[Ru+2])ccn1 0.000

#16 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]3cn2)<-[n]2ccccc2-c2ccccn2)nc1 0.000

#17 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)[cH]3->[Ru+2]3<-[cH]4cnc(-c5ccccn5... 0.000

#18 [Ru+2]<-[cH]1ccc(-c2ccccn2)nc1 0.000

#19 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c1nc2)c[cH]->34 0.000

#20 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)c[cH]3->[Ru+2]3<-[cH]4cnc(-c5ccccn5... 0.000

#21 c1cnc2-c3ncc[cH]4->[Ru+2](<-[cH]2c1)<-[cH]34 0.000

#22 c1c[cH]2->[Ru+2]3<-[cH]4cnc(-c(c2)n1)c[cH]->34 0.000

#23 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[cH]3->[Ru+2](<-[cH]4ccc(-c5ccc... 0.000

#24 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)[cH]4->[Ru+2](<-[cH]5ccnc(-c6ccccn6... 0.000

#25 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)[cH](->[Ru+2]2<-[cH]3cnc(-c... 0.000

#26 C[NH](C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)->[Ru+2](<-[n]1ccc... 0.000

#27 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[cH]3->[Ru+2](<-[cH]4cccnc4-c4c... 0.000

#28 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)[cH](->[Ru+2]2<-[cH]3ccnc(-... 0.000

#29 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cn2)nc1 0.000

#30 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cn2)nc1 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"O": 3, "N": 9}