Compare #345 — BiometalDB

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

Ground Truth

0.400

Single-lig

0.714

Sequential

+0.314

Δ Sequential

Single-ligand (v1) — 323 candidates

Pred: {"O": 1, "P": 1}

#2 O=C([O][Ru+]<-[P](CCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1O 0.008

#2 O=C([O][Ru+])c1ccccc1O 0.800

#2 O=C([O][Ru+]1<-[P](CC[P]->1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1O 0.740

#2 O=C([O][Ru+]12(<-[P](CC[P]->1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)<-[P](CC[P]->... 0.970

#3 O=C([O-])c1ccccc1[OH]->[Ru+2]<-[P](CCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 0.001

#3 Oc1ccccc1C1[O][Ru+]<-[O]=1 0.070

#3 O=C([O][Ru+]<-[P](CCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1O 0.000

#3 O=C([O][Ru+]1(<-[P](CCP(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)<-[P](CC[P]->1(c1cc... 0.000

#4 O=C([O-])c1c[cH]2->[Ru+2]<-[cH]2cc1O 0.000

#4 O=C([O-]->[Ru+2])c1ccccc1O 0.000

#4 O=C([O][Ru+]123[CH]4C=C(P(CCP(c5ccccc5)c5ccccc5)c5ccccc5)[CH]1[CH]2[CH]43)c1cccc... 0.000

#4 O=C([O][Ru+]1234(<-[P](CC[P]->1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1C=CC=C... 0.000

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

#5 O=C([O-])c1ccccc1[OH]->[Ru+2] 0.000

#5 O=C([O][Ru+]123<-[cH]4cc(P(CCP(c5ccccc5)c5ccccc5)c5ccccc5)[cH]->1[cH]->2[cH]->34... 0.000

#5 O=C([O][Ru+]1234(<-[P](CC[P]->1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1C=C(P(... 0.000

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

#6 O=C([O-])c1cc[cH]2->[Ru+2]<-[cH]2c1O 0.000

#6 O=C([O][Ru+]123[CH]4C=CC=C([CH]41)P(CCP(c1ccccc1)c1ccccc1)C1=CC=C[CH]2[CH]13)c1c... 0.000

#6 O=C([O][Ru+]12(<-[P](CC[P]->1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1C=CC=C(P... 0.000

#7 c1ccc(P(CCP(c2ccccc2)c2cc[cH]3->[Ru+2]<-[cH]3c2)c2ccccc2)cc1 0.000

#7 O=C([O-])c1c(O)cc[cH]2->[Ru+2]<-[cH]12 0.000

#7 O=C([O][Ru+]1[CH]2C=CC=C(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)[CH]21)c1ccccc1O 0.000

#7 O=C([O][Ru+]1234(<-[P](CC[P]->1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1C=CC(=... 0.000

#8 [O-]C(=[O]->[Ru+2]<-[P](CCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1O 0.000

#8 O=C([O-])c1c(O)c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#8 O=C([O][Ru+]1<-[cH]2cccc(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)[cH]->12)c1ccccc1O 0.000

#8 O=C([O][Ru+]1234(<-[P](CC[P]->1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1C=CC=C... 0.000

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

#9 O=C([O-])c1c[cH]2->[Ru+2]<-[cH]2cc1O 0.000

#9 O=C([O][Ru+]1[CH]2C=CC(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)=C[CH]21)c1ccccc1O 0.000

#9 O=C([O][Ru+]12(<-[P](CC[P]->1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1C=CC(P(C... 0.000

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

#10 O=C([O-])C1=C(O)C=C[CH]2[Ru+2][CH]12 0.000

#10 O=C([O][Ru+]1<-[cH]2ccc(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)c[cH]->12)c1ccccc1O 0.000

#10 O=C([O][Ru+]12(<-[cH]3cccc(P(CCP(c4ccccc4)c4ccccc4)c4ccccc4)[cH]->13)<-[P](CC[P]... 0.000

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

#11 O=C([O-])c1c[cH]2->[Ru+]3<-[cH](c1O)[cH]->32 0.000

#11 O=C([O][Ru+]123[CH]4C=CC(=C[CH]41)P(CCP(c1ccccc1)c1ccccc1)C1=CC=C[CH]2[CH]13)c1c... 0.000

#11 O=C([O][Ru+]1234(<-[P](CC[P]->1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1C=CC(=... 0.000

#12 c1ccc(P2CCP(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5ccccc52)<-[cH]34)cc1 0.000

#12 O=C([O-])C1=C(O)[CH]2[Ru+2][CH]2C=C1 0.000

#12 O=C([O][Ru+]<-[cH]1ccccc1P(CCP(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1O 0.000

#12 O=C([O][Ru+]1234(<-[cH]5cc(P(CCP(c6ccccc6)c6ccccc6)c6ccccc6)[cH]->1[cH]->2[cH]->... 0.000

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

#13 O=C([O-])c1c(O)[cH]2->[Ru+2]34<-[cH]1[cH]->3[cH]->42 0.000

#13 O=C([O][Ru+]123[CH]4C=CC=C([CH]41)P(c1ccccc1)CCP(c1ccccc1)C1=CC=C[CH]2[CH]13)c1c... 0.000

#13 O=C([O][Ru]123(<-[cH]4ccc(P(CCP(c5ccccc5)c5ccccc5)c5ccccc5)[cH]->1[cH]->24)<-[P]... 0.000

#14 c1ccc(P(CCP2c3ccc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)c3)c2ccccc2)cc1 0.000

#14 O=C([O-])C1=C(O)[CH]2[CH]3[CH]4[CH]1[Ru+2]234 0.000

#14 O=C([O][Ru+]12<-[cH]3ccccc3P(CCP(c3ccccc3)c3ccc[cH]->1[cH]->23)c1ccccc1)c1ccccc1... 0.000

#14 O=C([O][Ru+]123(<-[cH]4ccccc4P(CCP(c4ccccc4)c4ccc[cH]->1[cH]->24)c1ccccc1)<-[P](... 0.000

#15 c1ccc(P2CCP(c3ccccc3)c3ccc[cH]4->[Ru+2](<-[cH]5ccc2cc5)<-[cH]34)cc1 0.000

#15 [O-]C(=[O]->[Ru+2])c1ccccc1O 0.000

#15 O=C([O][Ru+]12<-[cH]3ccccc3P(CCP(c3ccccc3)c3ccccc3)c3ccc[cH]->1[cH]->23)c1ccccc1... 0.000

#15 O=C([O][Ru+]123(<-[cH]4ccccc4P(CCP(c4ccccc4)c4ccccc4)c4ccc[cH]->1[cH]->24)<-[P](... 0.000

#16 O=C([O-])c1c(O)cc[cH]2->[Ru+2](<-[cH]3ccccc3P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)<-[... 0.000

#16 O=C([O-])c1cc[cH](->[Ru+2])cc1O 0.000

#16 O=C([O][Ru+]123[CH]4C=CC(=C[CH]41)P(CCP(c1ccccc1)c1ccccc1)C1=C[CH]2[CH]3C=C1)c1c... 0.000

#16 O=C([O][Ru+]1234(<-[P](CC[P]->1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1C=CC(=... 0.000

#17 O=C([O-])c1cc[cH](->[Ru+2]2<-[cH]3ccc(P(CCP(c4ccccc4)c4ccccc4)c4ccccc4)c[cH]->23... 0.000

#17 O=C([O-])c1c[cH](->[Ru+2])ccc1O 0.000

#17 O=C([O][Ru]12<-[cH]3ccc(P(CCP(c4ccccc4)c4ccccc4)c4ccccc4)[cH]->1[cH]->23)c1ccccc... 0.000

#17 O=C([O][Ru+]12(<-[cH]3ccc(P(CCP(c4ccccc4)c4ccccc4)c4ccccc4)c[cH]->13)<-[P](CC[P]... 0.000

#18 c1ccc(P(CCP2c3cc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)cc3)c2ccccc2)cc1 0.000

#18 O=C([O-])c1ccc[cH](->[Ru+2])c1O 0.000

#18 O=C([O][Ru+]12<-[cH]3ccccc3P(CCP(c3ccccc3)c3cc[cH]->1[cH]->2c3)c1ccccc1)c1ccccc1... 0.000

#18 O=C([O][Ru+]1(<-[cH]2ccccc2P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)<-[P](CC[P]->1(c1ccc... 0.000

#19 O=C([O-])c1ccc[cH](->[Ru+2]2<-[cH]3cccc(P(CCP(c4ccccc4)c4ccccc4)c4ccccc4)[cH]->2... 0.000

#19 O=C([O-])c1c(O)ccc[cH]1->[Ru+2] 0.000

#19 O=C([O][Ru+]12<-[cH]3ccccc3P(CCP(c3ccccc3)c3ccccc3)c3cc[cH]->1[cH]->2c3)c1ccccc1... 0.000

#19 O=C([O][Ru]123(<-[cH]4cc(P(CCP(c5ccccc5)c5ccccc5)c5ccccc5)c[cH]->1[cH]->24)<-[P]... 0.000

#20 O=C([O-])c1c[cH](->[Ru+2]2<-[cH]3cccc(P(CCP(c4ccccc4)c4ccccc4)c4ccccc4)[cH]->23)... 0.000

#20 O=C([O][Ru+]123[CH]4C=CC(=C[CH]41)P(c1ccccc1)CCP(c1ccccc1)C1=CC=C[CH]2[CH]13)c1c... 0.000

#20 O=C([O][Ru+]123(<-[cH]4ccccc4P(CCP(c4ccccc4)c4cc[cH]->1[cH]->2c4)c1ccccc1)<-[P](... 0.000

#21 O=C([O-])c1cc[cH]2->[Ru+2](<-[cH]3ccc(P(CCP(c4ccccc4)c4ccccc4)c4ccccc4)cc3)<-[cH... 0.000

#21 O=C([O][Ru+]<-[cH]1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1)c1ccccc1O 0.000

#21 O=C([O][Ru+]123(<-[cH]4ccccc4P(CCP(c4ccccc4)c4ccccc4)c4cc[cH]->1[cH]->2c4)<-[P](... 0.000

#22 O=C([O-])c1c[cH]2->[Ru+2](<-[cH]3cccc(P(CCP(c4ccccc4)c4ccccc4)c4ccccc4)c3)<-[cH]... 0.000

#22 O=C([O][Ru+]12<-[cH]3cccc(P(CCP(c4ccccc4)c4ccccc4)c4ccc[cH]->1[cH]->24)c3)c1cccc... 0.000

#22 O=C([O][Ru+]1234(<-[P](CC[P]->1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1C=CC(=... 0.000

#23 O=C([O-])c1c(O)ccc[cH]1->[Ru+2]1<-[cH]2cccc(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)[cH... 0.000

#23 O=C([O][Ru+]12<-[cH]3cccc(P(CCP(c4ccccc4)c4ccc[cH]->1[cH]->24)c1ccccc1)c3)c1cccc... 0.000

#23 O=C([O][Ru+]123(<-[cH]4cccc(P(CCP(c5ccccc5)c5ccc[cH]->1[cH]->25)c1ccccc1)c4)<-[P... 0.000

#24 O=C([O-])c1c[cH](->[Ru+2]2<-[cH]3ccc(P(CCP(c4ccccc4)c4ccccc4)c4ccccc4)c[cH]->23)... 0.000

#24 O=C([O][Ru+]12<-[cH]3ccc(P(CCP(c4ccccc4)c4ccccc4)c4ccc[cH]->1[cH]->24)cc3)c1cccc... 0.000

#24 O=C([O][Ru+]123(<-[cH]4ccc(P(CCP(c5ccccc5)c5ccc[cH]->1[cH]->25)c1ccccc1)cc4)<-[P... 0.000

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

#25 O=C([O][Ru+]12<-[cH]3ccc(P(CCP(c4ccccc4)c4ccc[cH]->1[cH]->24)c1ccccc1)cc3)c1cccc... 0.000

#25 O=C([O][Ru+]123(<-[cH]4cccc(P(CCP(c5ccccc5)c5ccccc5)c5ccc[cH]->1[cH]->25)c4)<-[P... 0.000

#26 O=C([O-])c1c[cH]2->[Ru+2](<-[cH]3ccc(P(CCP(c4ccccc4)c4ccccc4)c4ccccc4)cc3)<-[cH]... 0.000

#26 O=C([O][Ru+]<-[cH]1cccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)c1)c1ccccc1O 0.000

#26 O=C([O][Ru+]123(<-[cH]4ccc(P(CCP(c5ccccc5)c5ccccc5)c5ccc[cH]->1[cH]->25)cc4)<-[P... 0.000

#27 O=C([O-])C1=C(O)C=C[CH]2[CH]1[Ru+2]21[CH]2C=CC(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)... 0.000

#27 O=C([O][Ru]12<-[cH]3cc(P(CCP(c4ccccc4)c4ccccc4)c4ccccc4)c[cH]->1[cH]->23)c1ccccc... 0.000

#27 O=C([O][Ru+]123(<-[cH]4ccc(P(CCP(c5ccccc5)c5cc[cH]->1[cH]->2c5)c1ccccc1)cc4)<-[P... 0.000

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

#28 O=C([O][Ru+]123[CH]4C=CC(=C[CH]41)P(c1ccccc1)CCP(c1ccccc1)C1=C[CH]2[CH]3C=C1)c1c... 0.000

#28 O=C([O][Ru+]123(<-[cH]4ccc(P(CCP(c5ccccc5)c5ccccc5)c5cc[cH]->1[cH]->2c5)cc4)<-[P... 0.000

#29 O=C([O][Ru+]12<-[cH]3cccc(P(CCP(c4ccccc4)c4ccccc4)c4cc[cH]->1[cH]->2c4)c3)c1cccc... 0.000

#29 O=C([O][Ru+]123(<-[cH]4cccc(P(CCP(c5ccccc5)c5cc[cH]->1[cH]->2c5)c1ccccc1)c4)<-[P... 0.000

#30 O=C([O][Ru+]12<-[cH]3cccc(P(CCP(c4ccccc4)c4cc[cH]->1[cH]->2c4)c1ccccc1)c3)c1cccc... 0.000

#30 O=C([O][Ru+]123(<-[cH]4cccc(P(CCP(c5ccccc5)c5ccccc5)c5cc[cH]->1[cH]->2c5)c4)<-[P... 0.000

#31 O=C([O][Ru+]12<-[cH]3ccc(P(CCP(c4ccccc4)c4cc[cH]->1[cH]->2c4)c1ccccc1)cc3)c1cccc... 0.000

#31 O=C([O][Ru+]1(<-[cH]2ccc(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)cc2)<-[P](CC[P]->1(c1c... 0.000

#32 O=C([O][Ru+]12<-[cH]3ccc(P(CCP(c4ccccc4)c4ccccc4)c4cc[cH]->1[cH]->2c4)cc3)c1cccc... 0.000

#32 O=C([O][Ru+]1(<-[cH]2cccc(P(CCP(c3ccccc3)c3ccccc3)c3ccccc3)c2)<-[P](CC[P]->1(c1c... 0.000

Sequential multi-lig (v2) — 323 candidates

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