Compare #723 — BiometalDB

{"N": 4, "P": 1}

Ground Truth

0.000

Single-lig

0.455

Sequential

+0.455

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 2}

#2 c1cc[n]2->[Ru+2]<-[n]3ccccc3-c2c1 0.998

#3 [Ru+2]<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.885

#4 c1cc[c-](C2N[NH2]->[Ru+2]<-[O]=2)c1 0.873

#5 NNC(=O)[C]12[CH]3[CH]4[CH]5[CH]1[Ru+]4532 0.415

#6 c1ccc([P](->[Ru+2]<-[n]2ccccc2-c2ccccn2)(c2ccccc2)c2ccccc2)cc1 0.002

#7 [Ru+2]<-[n]1ccccc1-c1ccccn1 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 C1=C[CH]2[Ru+2][CH]2C(P(c2ccccc2)c2ccccc2)=C1 0.000

#11 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]3c2)<-[n]2ccccc2-c2ccccn2)cc1 0.000

#12 [Ru+2]<-[cH]1ccc(P(c2ccccc2)c2ccccc2)cc1 0.000

#13 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)c3)cc1 0.000

#14 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c3)cc1 0.000

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

#16 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)cc3)cc1 0.000

#17 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)cc3)cc1 0.000

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

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

#20 NNC(=O)[c-]1cc[cH]2->[Ru+2](<-[cH]3ccccc3P(c3ccccc3)c3ccccc3)<-[cH]12 0.000

#21 c1ccc(P(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)cc1 0.000

#22 NNC(=O)[c-]1c[cH]2->[Ru+2](<-[cH]3ccccc3P(c3ccccc3)c3ccccc3)<-[cH]2c1 0.000

#23 NNC(=O)[c-]1c[cH]2->[Ru+2](<-[cH]3cccc(P(c4ccccc4)c4ccccc4)c3)<-[cH]2c1 0.000

#24 NNC(=O)[c-]1cc[cH]2->[Ru+2](<-[cH]3ccc(P(c4ccccc4)c4ccccc4)cc3)<-[cH]12 0.000

#25 NNC(=O)[c-]1c[cH]2->[Ru+2](<-[cH]3ccc(P(c4ccccc4)c4ccccc4)cc3)<-[cH]2c1 0.000

#26 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccnc(-c5ccccn5)c4)<-[cH]23)cc1 0.000

#27 NNC(=O)[c-]1ccc[cH]1->[Ru+2]1<-[cH]2ccc(P(c3ccccc3)c3ccccc3)c[cH]->12 0.000

#28 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]23)cc1 0.000

#29 NNC(=O)[c-]1cc[cH]2->[Ru+2](<-[cH]3ccnc(-c4ccccn4)c3)<-[cH]12 0.000

#30 NNC(=O)[c-]1c[cH]2->[Ru+2](<-[cH]3ccnc(-c4ccccn4)c3)<-[cH]2c1 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 7, "O": 3, "P": 1}