Compare #863 — BiometalDB

{"O": 1, "N": 2, "P": 2}

Ground Truth

0.250

Single-lig

0.556

Sequential

+0.306

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"P": 2}

#2 c1ccc([P]2(CCCC[P](->[Ru+2]<-2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1 0.688

#3 O=C(/C=C/c1ccc(C(F)(F)F)cc1)[O][Ru+]1<-[n]2ccccc2-c2cccc[n]->12 0.211

#4 c1ccc(P(CCCC[P](c2ccccc2)(c2ccccc2)->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)c2ccccc2)... 0.065

#5 [Ru+2]<-[P](CCCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 0.048

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

#7 O=C([O-])/C=[CH](->[Ru+2]<-[P](CCCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)/c1ccc... 0.000

#8 O=C([O-])/C=C/c1ccc(C(F)(F)F)c[cH]1->[Ru+2] 0.000

#9 [Ru+2]<-[cH]1ccccc1P(CCCCP(c1ccccc1)c1ccccc1)c1ccccc1 0.000

#10 c1ccc(P(CCCCP(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]23)<-[n]2ccccc2-c2ccccn2)c2ccccc... 0.000

#11 O=C([O-])/C=C/c1ccc(C(F)(F)F)[cH](->[Ru+2])c1 0.000

#12 c1ccc(P(CCCCP2c3cccc[cH]3->[Ru+2]3<-[cH]4cccc2[cH]->34)c2ccccc2)cc1 0.000

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

#14 c1ccc(P2CCCCP(c3ccccc3)c3cccc[cH]3->[Ru+2]3<-[cH]4ccc2c[cH]->34)cc1 0.000

#15 c1cnc2-c3c[cH]4->[Ru+2](<-[cH]2c1)<-[cH]4cn3 0.000

#16 C1=C[CH]2[CH]3C=C1P(CCCCP(c1ccccc1)c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]234 0.000

#17 c1ccc(P(CCCCP2c3ccc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c3)c2ccccc2)cc1 0.000

#18 c1ccc(P2CCCCP(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]5cccc2c5)<-[cH]4c3)cc1 0.000

#19 O=C([O-])/C=C/c1ccc(C(F)(F)F)[cH]2->[Ru+2](<-[cH]3ccc(-c4ccccn4)nc3)<-[cH]12 0.000

#20 c1ccc(P2CCCCP(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]5ccc2cc5)<-[cH]4c3)cc1 0.000

#21 c1ccc(P(CCCCP2c3cc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)cc3)c2ccccc2)cc1 0.000

#22 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)CCCCP(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]423 0.000

#23 O=C([O-])/C=C/c1ccc(C(F)(F)F)[cH](->[Ru+2]2<-[cH]3cnc(-c4ccccn4)c[cH]->23)c1 0.000

#24 O=C([O-])/C=C/c1ccc(C(F)(F)F)[cH]2->[Ru+2](<-[cH]3ccccc3P(CCCCP(c3ccccc3)c3ccccc... 0.000

#25 O=C([O-])/C=C/c1ccc(C(F)(F)F)c[cH]1->[Ru+2]1<-[cH]2cccc(P(CCCCP(c3ccccc3)c3ccccc... 0.000

#26 O=C([O-])/C=C/c1ccc(C(F)(F)F)c[cH]1->[Ru+2]1<-[cH]2ccc(P(CCCCP(c3ccccc3)c3ccccc3... 0.000

#27 O=C([O-])/C=C/c1ccc(C(F)(F)F)[cH](->[Ru+2]2<-[cH]3ccc(P(CCCCP(c4ccccc4)c4ccccc4)... 0.000

#28 c1ccc(P(CCCCP(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)c2)c2cc... 0.000

#29 c1ccc(P(CCCCP(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3c2)c2cccc... 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"O": 3, "N": 4, "P": 2}