Compare #787 — BiometalDB

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

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 216 candidates

Pred: {"P": 2}

#2 c1ccc([P]2(CC[P](->[Ru+2]<-2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1 0.891

#3 Nc1cc(N)[n]2->[Ru+][S]c2n1 0.857

#4 c1ccc(P(CC[P](->[Ru+2]<-[P](CCP(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c... 0.018

#5 Nc1cc([NH2]->[Ru+2])nc([S-])n1 0.000

#6 Nc1cc(N)[n](->[Ru+2])c([S-])n1 0.000

#7 c1ccc(P(CCP(c2ccccc2)c2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)c2ccccc2)cc1 0.000

#8 c1ccc(P(CCP(c2ccccc2)c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)c2ccccc2)cc1 0.000

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

#10 c1ccc(P(CCP2c3cccc[cH]3->[Ru+2]3<-[cH]4cccc2[cH]->34)c2ccccc2)cc1 0.000

#11 c1ccc(P2CCP(c3ccccc3)c3cccc[cH]3->[Ru+2]3<-[cH]4ccc2c[cH]->34)cc1 0.000

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

#13 c1ccc(P(CCP2c3ccc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c3)c2ccccc2)cc1 0.000

#14 Nc1nc([S-])nc(N)[cH]1->[Ru+2] 0.000

#15 c1ccc(P(CCP2c3cc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)cc3)c2ccccc2)cc1 0.000

#16 c1ccc(P2CCP(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]5cccc2c5)<-[cH]4c3)cc1 0.000

#17 c1ccc(P2CCP(c3ccccc3)c3cc[cH]4->[Ru+2](<-[cH]5ccc2cc5)<-[cH]4c3)cc1 0.000

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

#19 c1ccc(P(CCP(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3cccc(P(CCP(c4ccccc4)c4ccccc4)c4c... 0.000

#20 c1ccc(P(CCP(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4ccccc4P(CCP(c4ccccc4)c4ccccc4)c4cc... 0.000

#21 C1=C[CH]2[CH](C(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)=C1)[Ru+2]21[CH]2C=CC(P(CCP(c3c... 0.000

#22 c1ccc(P(CCP(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4ccc(P(CCP(c5ccccc5)c5ccccc5)c5ccc... 0.000

#23 c1ccc(P(CCP(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4ccc(P(CCP(c5ccccc5)c5ccccc5)c5cccc... 0.000

#24 Nc1nc([S-])nc(N)[cH]1->[Ru+2]1<-[cH]2cccc(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)[cH]-... 0.000

#25 Nc1nc([S-])nc(N)[cH]1->[Ru+2]1<-[cH]2ccc(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)c[cH]-... 0.000

Sequential multi-lig (v2) — 216 candidates

Pred: {"N": 3, "S": 3}