Compare #743 — BiometalDB

{"N": 6, "O": 1}

Ground Truth

0.333

Single-lig

0.583

Sequential

+0.250

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 2}

#2 c1cc[n]2->[Ru+2]<-[n]3ccccc3-c2c1 1.000

#3 c1ccc(-c2cccc[n]2->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)nc1 0.006

#4 Cc1cc(C)[n](->[Ru+2]23(<-[n]4ccccc4-c4cccc[n]->24)<-[n]2ccccc2-c2cccc[n]->32)c(N... 0.001

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

#6 Cc1cc(C)nc(N=Cc2ccccc2[O][Ru+]<-[n]2ccccc2-c2ccccn2)c1 0.000

#7 Cc1cc(C)nc([N]2[Ru+2][CH]2c2ccccc2[O-])c1 0.000

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

#9 c1cc[n]2->[Ru+2]3<-[cH]4cnc(-c2c1)c[cH]->34 0.000

#10 Cc1cc(C)nc(N=Cc2cc[cH]3->[Ru+][O]c2c3)c1 0.000

#11 Cc1cc(C)nc([N](=Cc2ccccc2[O-])->[Ru+2]<-[n]2ccccc2-c2ccccn2)c1 0.000

#12 Cc1cc(C)[n]2->[Ru+2]3<-[cH]4ccc(C=Nc2c1)c([O-])[cH]->34 0.000

#13 Cc1cc(C)nc(N=Cc2ccccc2[O][Ru+]<-[cH]2cccnc2-c2ccccn2)c1 0.000

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

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

#16 Cc1cc(C)nc(N=Cc2c([O-])[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)c1 0.000

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

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

#19 Cc1cc(C)[cH]2->[Ru+2]3<-[cH]4ccc([O-])c(C=Nc2n1)[cH]->34 0.000

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

#21 Cc1cc(C)nc(N=Cc2cc[cH](->[Ru+2])cc2[O-])c1 0.000

#22 Cc1cc(C)nc(N=Cc2ccc[cH](->[Ru+2])c2[O-])c1 0.000

#23 Cc1cc(C)nc(N=Cc2c([O-])cc[cH]3->[Ru+2](<-[cH]4ccc(-c5ccccn5)nc4)<-[cH]23)c1 0.000

#24 Cc1cc(C)nc(N=Cc2cc[cH]3->[Ru+2](<-[cH]4ccnc(-c5ccccn5)c4)<-[cH]3c2[O-])c1 0.000

#25 Cc1cc(C)[cH](->[Ru+2]2<-[cH]3ccnc(-c4ccccn4)[cH]->23)c(N=Cc2ccccc2[O-])n1 0.000

#26 Cc1cc(C)nc(N=Cc2c[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)ccc2[O-])c1 0.000

#27 Cc1cc(C)nc(N=Cc2cc[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3c2[O-])c1 0.000

#28 Cc1cc(C)nc(N=Cc2c([O-])cc[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]23)c1 0.000

#29 Cc1cc(C)nc(N=Cc2c[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3cc2[O-])c1 0.000

Sequential multi-lig (v2) — 252 candidates

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