Compare #434 — BiometalDB

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

Ground Truth

0.167

Single-lig

0.444

Sequential

+0.278

Δ Sequential

Single-ligand (v1) — 234 candidates

Pred: {"P": 2}

#2 c1ccc([P]2(CCCC[P](->[Ru+2]<-2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1 0.687

#3 O=C([O-])/C=C/c1ccc2[OH]->[Ru+2]<-[OH]c2c1 0.008

#4 [Ru+2]<-[n]1ccccc1-c1ccccn1 0.002

#5 O=C(/C=C/c1ccc(O)c(O)c1)[O][Ru+]<-[n]1ccccc1-c1ccccn1 0.000

#6 O=C([O-])/C=C/c1ccc([OH]->[Ru+2])c(O)c1 0.000

#7 c1ccc(-c2ncc[cH]3->[Ru+2]<-[cH]23)nc1 0.000

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

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

#10 C1=C(P(CCCCP(c2ccccc2)c2ccccc2)c2ccccc2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.000

#11 [Ru+2]<-[cH]1cccc(P(CCCCP(c2ccccc2)c2ccccc2)c2ccccc2)c1 0.000

#12 C1=C[CH]2[CH]3C(=C1)P(CCCCP(c1ccccc1)c1ccccc1)C1=CC=C[CH]4[CH]1[Ru+2]243 0.000

#13 c1ccc(P2CCCCP(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5ccccc52)<-[cH]34)cc1 0.000

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

#15 c1ccc(P2CCCCP(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5cccc2c5)<-[cH]34)cc1 0.000

#16 c1ccc(P(CCCCP2c3ccc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)c3)c2ccccc2)cc1 0.000

#17 c1ccc(P2CCCCP(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5ccc2cc5)<-[cH]34)cc1 0.000

#18 O=C([O-])/C=C/c1ccc(O)c(O)[cH]1->[Ru+2]1<-[cH]2ccnc(-c3ccccn3)[cH]->12 0.000

#19 O=C([O-])/C=C/c1cc(O)c(O)[cH]2->[Ru+2](<-[cH]3ccccc3P(CCCCP(c3ccccc3)c3ccccc3)c3... 0.000

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

#21 O=C([O-])/C=C/c1ccc(O)c(O)[cH]1->[Ru+2]1<-[cH]2ccc(P(CCCCP(c3ccccc3)c3ccccc3)c3c... 0.000

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

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

#24 c1ccc(P(CCCCP(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4cnc(-c5ccccn5)c[cH]->34)cc2)c2cc... 0.000

#25 c1ccc(P(CCCCP(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]23)c2cccc... 0.000

#26 c1ccc(P(CCCCP(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cc2)c2cc... 0.000

#27 O=C([O-])/C=C/c1cc(O)c(O)[cH](->[Ru+2]2<-[cH]3cccc(P(CCCCP(c4ccccc4)c4ccccc4)c4c... 0.000

Sequential multi-lig (v2) — 234 candidates

Pred: {"O": 3, "N": 4, "P": 1}