Compare #243 — BiometalDB

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

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 287 candidates

Pred: {"O": 2}

#2 O=C1c2ccccc2C2=[O]->[Ru+][O]c3c(O)ccc1c32 0.719

#2 CC[P](->[Ru+2])(CC)CC 1.000

#2 CC[P](CC)(CC)->[Ru+2]12345<-[cH]6[cH]->1[c]->2(C(C)C)[cH]->3[cH]->4[c]->56C 0.540

#2 CC[P](CC)(CC)->[Ru+]123456([O]c7c(O)ccc8c7C(=[O]->1)c1ccccc1C8=O)<-[cH]1[cH]->2[... 0.400

#3 [O-]c1c(O)ccc2c1C1=[O]->[Ru+2]<-[O]=C2c2ccccc21 0.010

#3 CC[P](CC)(CC)->[Ru+2]1<-[cH]2c(C)ccc(C(C)C)[cH]->12 0.180

#3 CC[P](CC)(CC)->[Ru+]123456([O]c7c(O)ccc8c7C(=O)c7ccccc7C8=[O]->1)<-[cH]1[cH]->2[... 0.310

#4 Cc1ccc(C(C)C)[cH](->[Ru+][O]c2c(O)ccc3c2C(=O)c2ccccc2C3=O)c1 0.001

#4 CC[P](CC)(CC)->[Ru+2]<-[cH]1cc(C)ccc1C(C)C 0.000

#4 CC[P](CC)(CC)->[Ru+]12345([O]c6c(O)ccc7c6C(=O)c6ccccc6C7=O)<-[cH]6[cH]->1[c]->2(... 0.230

#5 O=C1c2ccc[cH]3->[Ru+][O]c4c(O)ccc(c41)C(=O)c23 0.001

#5 CC[P](CC)(CC)->[Ru+2]<-[cH]1cc(C(C)C)ccc1C 0.000

#5 CC[P](CC)(CC)->[Ru+]123456([O]c7c([OH]->1)ccc1c7C(=O)c7ccccc7C1=O)<-[cH]1[cH]->2... 0.230

#6 Cc1ccc(C(C)C)c[cH]1->[Ru+][O]c1c(O)ccc2c1C(=O)c1ccccc1C2=O 0.001

#6 CC[P](CC)(CC)->[Ru+]123456([O]c7c(O)ccc8c7C(=O)c7c(ccc[cH]->17)C8=O)<-[cH]1[cH]-... 0.190

#7 O=C1c2ccccc2C(=O)c2c1c[cH]1->[Ru+][O]c2c1O 0.000

#7 CC[P](CC)(CC)->[Ru+]123456([O]c7c(O)ccc8c7C(=O)c7ccc[cH]->1c7C8=O)<-[cH]1[cH]->2... 0.180

#8 O=C1c2ccccc2C(=[O]->[Ru+2])c2c1ccc(O)c2[O-] 0.000

#8 CC[P](CC)(CC)->[Ru+]123456([O]c7c(O)c[cH]->1c1c7C(=O)c7ccccc7C1=O)<-[cH]1[cH]->2... 0.170

#9 O=C1c2ccc(O)c([O-])c2C(=O)[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)[cH]->6[c]->73... 0.000

#9 CC[P](CC)(CC)->[Ru+]123456([O]c7c8c(c[cH]->1c7O)C(=O)c1ccccc1C8=O)<-[cH]1[cH]->2... 0.170

#10 O=C1c2ccc(O)c([O-])c2C(=O)c2c1c[cH]1->[Ru+]3<-[cH]2[cH]->31 0.000

#10 CC[P](CC)(CC)->[Ru+]123456([O]c7c(O)ccc8c7C(=O)c7cc[cH]->1cc7C8=O)<-[cH]1[cH]->2... 0.110

#11 O=C1c2c[cH]3->[Ru+]4<-[cH](c2C(=O)c2ccc(O)c([O-])c21)[cH]->43 0.000

#11 CC[P](CC)(CC)->[Ru+]123456([O]c7c(O)ccc8c7C(=O)c7c[cH]->1ccc7C8=O)<-[cH]1[cH]->2... 0.110

#12 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c3C(=O)c3c(ccc(O)c3[O-])C4=O)<-[cH]12 0.000

#12 CC[P](CC)(CC)->[Ru]123456([O]c7c([OH]->1)ccc1c7C(=O)c7ccccc7C1=O)<-[cH]1[cH]->2[... 0.050

#13 O=C1c2ccc[cH]3->[Ru+2]4<-[cH]5c(O)c([O-])c1c([cH]->45)C(=O)c23 0.000

#13 CC[P](CC)(CC)->[Ru+2]123456(<-[O]=C7c8ccccc8C(=[O]->1)c1c7ccc(O)c1[O-])<-[cH]1[c... 0.020

#14 O=C1c2cc[cH]3->[Ru+2]4<-[cH]5cc(O)c([O-])c1c5C(=O)c2[cH]->43 0.000

#14 CC[P](CC)(CC)->[Ru+]123456(<-[O-]c7c([OH]->1)ccc1c7C(=O)c7ccccc7C1=O)<-[cH]1[cH]... 0.010

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cc(O)c([O-])c4c3C(=O)c3ccccc3C4=O)<-[cH]12 0.000

#15 CC[P](CC)(CC)->[Ru+2]123456(<-[cH]7[cH]->1[c]->2(C(C)C)[cH]->3[cH]->4[c]->57C)[O... 0.010

#16 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4c([cH]->23)C(=O)c2c(ccc(O)c2[O-])C4=O)c1 0.000

#16 CC[P](CC)(CC)->[Ru+2]123456(<-[O]=C7c8ccccc8C(=O)c8ccc(O)c([O-]->1)c87)<-[cH]1[c... 0.010

#17 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(O)c([O-])c4c([cH]->23)C(=O)c2ccccc2C4=O)c1 0.000

#17 CC[P](CC)(CC)->[Ru+2]12345(<-[O]=C6c7ccccc7C(=O)c7ccc(O)c([O-])c76)<-[cH]6[cH]->... 0.000

#18 O=C1c2c[cH]3->[Ru+2]4<-[cH]5cc(O)c([O-])c1c5C(=O)c2c[cH]->43 0.000

#18 CC[P](CC)(CC)->[Ru+2]123456(<-[O]=C7c8ccccc8C(=O)c8c7ccc(O)c8[O-]->1)<-[cH]1[cH]... 0.000

#19 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4c([cH]->23)C(=O)c2ccc(O)c([O-])c2C4=O)c1 0.000

#19 CC[P](CC)(CC)->[Ru+2]123456(<-[cH]7[cH]->1[c]->2(C(C)C)[cH]->3[cH]->4[c]->57C)[O... 0.000

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(c3)C(=O)c3ccc(O)c([O-])c3C4=O)<-[cH]12 0.000

#20 CC[P](CC)(CC)->[Ru+2]12345(<-[O]=C6c7ccccc7C(=O)c7c6ccc(O)c7[O-])<-[cH]6[cH]->1[... 0.000

#21 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4c(c[cH]->23)C(=O)c2c(ccc(O)c2[O-])C4=O)c1 0.000

#21 CC[P](CC)(CC)->[Ru+2]12345(<-[O-]c6c(O)ccc7c6C(=O)c6ccccc6C7=O)<-[cH]6[cH]->1[c]... 0.000

#22 O=C1c2c[cH]3->[Ru+2]4<-[cH]5c(O)c([O-])c1c([cH]->45)C(=O)c2cc3 0.000

#22 CC[P](CC)(CC)->[Ru+2]12345678(<-[cH]9[cH]->1[c]->2(C(C)C)[cH]->3[cH]->4[c]->59C)... 0.000

#23 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c([cH]->12)C(=O)c1c(ccc(O)c1[O-])C3=O 0.000

#23 CC[P](CC)(CC)->[Ru+]1234567(<-[cH]8cc9c([cH]->1[cH]->28)C(=O)c1c(ccc(O)c1[O-])C9... 0.000

#24 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3c([cH]->12)C(=O)c1ccc(O)c([O-])c1C3=O 0.000

#24 CC[P](CC)(CC)->[Ru+2]123456(<-[cH]7c(O)c([O-])c8c([cH]->17)C(=O)c1ccccc1C8=O)<-[... 0.000

#25 O=C1c2ccc[cH](->[Ru+2])c2C(=O)c2ccc(O)c([O-])c21 0.000

#25 CC[P](CC)(CC)->[Ru+]1234567(<-[cH]8cc9c([cH]->1[cH]->28)C(=O)c1ccc(O)c([O-])c1C9... 0.000

#26 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3c(c[cH]->12)C(=O)c1c(ccc(O)c1[O-])C3=O 0.000

#26 CC[P](CC)(CC)->[Ru+2]12345(<-[OH]c6ccc7c(c6[O-])C(=O)c6ccccc6C7=O)<-[cH]6[cH]->1... 0.000

#27 O=C1c2ccccc2C(=O)c2c1c[cH](->[Ru+2])c(O)c2[O-] 0.000

#27 CC[P](CC)(CC)->[Ru+2]1234567(<-[cH]8cccc9c8C(=O)c8c([O-])c(O)[cH]->1[cH]->2c8C9=... 0.000

#28 CC[P](CC)(CC)->[Ru+2]123456(<-[cH]7[cH]->1[c]->2(C(C)C)[cH]->3[cH]->4[c]->57C)[C... 0.000

#29 CC[P](CC)(CC)->[Ru+2]123456(<-[cH]7[cH]->1[c]->2(C(C)C)[cH]->3[cH]->4[c]->57C)[C... 0.000

#30 CC[P](CC)(CC)->[Ru+2]12345(<-[cH]6cccc7c6C(=O)c6c(ccc(O)c6[O-])C7=O)<-[cH]6[cH]-... 0.000

#31 CC[P](CC)(CC)->[Ru+2]1234567(<-[cH]8cccc9c8C(=O)c8c(c([O-])c(O)[cH]->1[cH]->28)C... 0.000

#32 CC[P](CC)(CC)->[Ru+2]12345(<-[cH]6cc7c(c([O-])c6O)C(=O)c6ccccc6C7=O)<-[cH]6[cH]-... 0.000

#33 CC[P](CC)(CC)->[Ru+2]123456789%10(<-[cH]%11[cH]->1[cH]->2[c]->31[c]->4([cH]->5%1... 0.000

#34 CC[P](CC)(CC)->[Ru+2]12345(<-[cH]6cccc7c6C(=O)c6ccc(O)c([O-])c6C7=O)<-[cH]6[cH]-... 0.000

#35 CC[P](CC)(CC)->[Ru+2]12345(<-[cH]6cc(O)c([O-])c7c6C(=O)c6ccccc6C7=O)<-[cH]6[cH]-... 0.000

#36 CC[P](CC)(CC)->[Ru+2]123456(<-[cH]7ccc8c([cH]->17)C(=O)c1c(ccc(O)c1[O-])C8=O)<-[... 0.000

#37 CC[P](CC)(CC)->[Ru+2]12345(<-[cH]6ccc7c(c6)C(=O)c6ccc(O)c([O-])c6C7=O)<-[cH]6[cH... 0.000

#38 CC[P](CC)(CC)->[Ru+2]123456(<-[cH]7ccc8c([cH]->17)C(=O)c1ccc(O)c([O-])c1C8=O)<-[... 0.000

#39 CC[P](CC)(CC)->[Ru+2]1234567(<-[cH]8ccc9c(c8)C(=O)c8c(c([O-])c(O)[cH]->1[cH]->28... 0.000

#40 CC[P](CC)(CC)->[Ru+2]12345(<-[cH]6ccc7c(c6)C(=O)c6c(ccc(O)c6[O-])C7=O)<-[cH]6[cH... 0.000

#41 CC[P](CC)(CC)->[Ru+2]1234567(<-[cH]8ccc9c(c8)C(=O)c8c([O-])c(O)[cH]->1[cH]->2c8C... 0.000

#42 CC[P](CC)(CC)->[Ru+2]12345678(<-[cH]9c%10c([cH]->1[cH]->2[cH]->39)C(=O)c1c(ccc(O... 0.000

#43 CC[P](CC)(CC)->[Ru+2]123456(<-[cH]7cc8c(c[cH]->17)C(=O)c1c(ccc(O)c1[O-])C8=O)<-[... 0.000

#44 CC[P](CC)(CC)->[Ru+2]1234567(<-[cH]8cc9c(c([O-])c8O)C(=O)c8c(cc[cH]->1[cH]->28)C... 0.000

#45 CC[P](CC)(CC)->[Ru+2]1234567(<-[cH]8cc(O)c([O-])c9c8C(=O)c8cc[cH]->1[cH]->2c8C9=... 0.000

#46 CC[P](CC)(CC)->[Ru+2]1234567(<-[cH]8cc9c(c([O-])c8O)C(=O)c8cc[cH]->1[cH]->2c8C9=... 0.000

#47 CC[P](CC)(CC)->[Ru+2]1234567(<-[cH]8cc(O)c([O-])c9c8C(=O)c8c(cc[cH]->1[cH]->28)C... 0.000

#48 CC[P](CC)(CC)->[Ru+2]1234567(<-[cH]8cc9c(c([O-])c8O)C(=O)c8c[cH]->1[cH]->2cc8C9=... 0.000

#49 CC[P](CC)(CC)->[Ru+2]1234567(<-[cH]8cc(O)c([O-])c9c8C(=O)c8c[cH]->1[cH]->2cc8C9=... 0.000

Sequential multi-lig (v2) — 287 candidates

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