Compare #199 — BiometalDB

{"P": 2, "N": 4}

Ground Truth

1.000

Single-lig

0.400

Sequential

-0.600

Δ Sequential

Single-ligand (v1) — 295 candidates

Pred: {"P": 2}

#2 c1ccc([P](->[Ru+2]<-[P](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 0.971

#2 [Ru+2]<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.990

#2 c1ccc([P](->[Ru+2]<-[P](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 1.000

#2 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[n]4c(C[O]->2Cc2[nH]c5ccccc5[n]->32)[n... 0.950

#3 [Ru+2]<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.838

#3 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#3 C1=C(P(c2ccccc2)c2ccccc2)[CH]2[CH]3[CH]4[CH]1[Ru+2]243<-[P](c1ccccc1)(c1ccccc1)c... 0.000

#3 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]2(<-[n]3c(COCc4[nH]c5ccccc5[n]->24)[nH]c2cc... 0.780

#4 c1ccc2c(c1)[nH]c1COCc3[nH]c4ccccc4[n]3->[Ru+2]<-[n]12 0.788

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

#4 C1=C[CH]2[CH](C(P(c3ccccc3)c3ccccc3)=C1)[Ru+2]2<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.000

#4 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]234(<-[P](c5ccccc5)(c5ccccc5)c5ccccc5)[CH]5... 0.160

#5 [Ru+2]<-[n]1c(COCc2nc3ccccc3[nH]2)[nH]c2ccccc21 0.004

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

#5 C1=C[CH]2[CH](C=C1P(c1ccccc1)c1ccccc1)[Ru+2]2<-[P](c1ccccc1)(c1ccccc1)c1ccccc1 0.000

#5 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2](<-[n]2c(COCc3nc4ccccc4[nH]3)[nH]c3ccccc32)... 0.060

#6 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#6 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+]4<-[cH](c2)[cH]->43)cc1 0.000

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

#6 C1=C[CH]2[CH](c3[nH]c(COCc4nc5ccccc5[nH]4)nc31)[Ru+2]2(<-[P](c1ccccc1)(c1ccccc1)... 0.010

#7 c1ccc2c(c1)[nH]c1COCc3nc4cc[cH]5->[Ru+2](<-[cH]5c4[nH]3)<-[n]12 0.000

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

#7 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)C1=CC=C[CH]4[CH]1[Ru+2]243<-[P](c1ccccc1)(c1ccccc... 0.000

#7 C1=C[CH]2[CH]3c4[nH]c(nc41)COCc1nc4c([nH]1)[CH]1[CH](C=C4)[Ru+2]231(<-[P](c1cccc... 0.010

#8 c1ccc2[nH]c(COCc3[nH]c4c[cH]5->[Ru+2]6<-[cH]5cc4[n]->63)nc2c1 0.000

#8 C1=C[CH]2[Ru+2][CH]2C=C1P(c1ccccc1)c1ccccc1 0.000

#8 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]23)<-[P](c2ccccc2)(c2ccccc2)c2ccccc2)c... 0.000

#8 C1=C[CH]2[CH]3c4[nH]c(nc41)COCc1nc4c([nH]1)C=C[CH]1[CH]4[Ru+2]123(<-[P](c1ccccc1... 0.010

#9 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]23)<-[n]2c(COCc3nc4ccccc4[nH]3)[nH]c3c... 0.000

#9 C1=C[CH]2[Ru+2][CH]2C(P(c2ccccc2)c2ccccc2)=C1 0.000

#9 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+2]45(<-[cH]2[cH]->4[cH]->53)<-[P](c2ccccc2)(c2ccc... 0.000

#9 C1=C[CH]2[CH]3c4nc([nH]c41)COCc1nc4c([nH]1)C=C[CH]1[CH]4[Ru+2]213(<-[P](c1ccccc1... 0.010

#10 c1ccc2[nH]c(COCc3nc4c[cH]5->[Ru+]6<-[cH](c4[nH]3)[cH]->65)nc2c1 0.000

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

#10 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]3c2)<-[P](c2ccccc2)(c2ccccc2)c2ccccc2)c... 0.000

#10 C1=C[CH]2[CH](c3nc(COCc4nc5ccccc5[nH]4)[nH]c31)[Ru+2]2(<-[P](c1ccccc1)(c1ccccc1)... 0.010

#11 c1ccc2[nH]c(COCc3nc4c([nH]3)[cH]3->[Ru+2]56<-[cH]4[cH]->5[cH]->63)nc2c1 0.000

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

#11 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]423<-[P](c1ccccc1)(c1ccc... 0.000

#11 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4ccc5c([nH]c(COCc6nc7ccccc7[nH]6)[... 0.000

#12 [Ru+2]<-[cH]1ccc(P(c2ccccc2)c2ccccc2)cc1 0.000

#12 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+]4(<-[cH](c2)[cH]->43)<-[P](c2ccccc2)(c2ccccc2)c2... 0.000

#12 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4ccc5nc(COCc6[nH]c7ccccc7[n]->26)[... 0.000

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

#13 c1ccc(P2c3cccc[cH]3->[Ru+2]3<-[cH]4cccc2[cH]->34)cc1 0.000

#13 C1=C[CH]2[CH]3C=C1P(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]234<-[P](c1ccccc1)(c1ccccc... 0.000

#13 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4cc5[nH]c(COCc6nc7ccccc7[nH]6)[n]-... 0.000

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

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

#14 c1ccc(P2c3cccc[cH]3->[Ru+2]3(<-[cH]4cccc2[cH]->34)<-[P](c2ccccc2)(c2ccccc2)c2ccc... 0.000

#14 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4ccc5[nH]c(COCc6[nH]c7ccccc7[n]->2... 0.000

#15 c1ccc(P2c3cc[cH]4->[Ru+2](<-[cH]5ccccc52)<-[cH]4c3)cc1 0.000

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

#15 c1ccc(P(c2ccccc2)c2cccc[cH]2->[Ru+2]<-[P](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 0.000

#15 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4cc5nc(COCc6[nH]c7ccccc7[n]->26)[n... 0.000

#16 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)cc3)cc1 0.000

#16 c1ccc(P2c3cc[cH]4->[Ru+2](<-[cH]5ccccc52)<-[cH]4c3)cc1 0.000

#16 c1ccc(P2c3cc[cH]4->[Ru+2](<-[cH]5ccccc52)(<-[cH]4c3)<-[P](c2ccccc2)(c2ccccc2)c2c... 0.000

#16 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]234(<-[cH]5c6nc(COCc7nc8ccccc8[nH]7)[nH]c6[... 0.000

#17 c1ccc(P(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3cccc(P(c4ccccc4)c4ccccc4)[cH]->23)cc... 0.000

#17 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)c3)cc1 0.000

#17 c1ccc(P(c2ccccc2)c2cc[cH](->[Ru+2]<-[P](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1 0.000

#17 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]2(<-[cH]3ccc4nc(COCc5nc6ccccc6[nH]5)[nH]c4[... 0.000

#18 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4ccccc4P(c4ccccc4)c4ccccc4)<-[cH]3c2)cc... 0.000

#18 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c3)cc1 0.000

#18 c1ccc(P(c2ccccc2)c2ccc[cH](->[Ru+2]<-[P](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1 0.000

#18 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]2(<-[cH]3ccc4[nH]c(COCc5nc6ccccc6[nH]5)nc4[... 0.000

#19 c1ccc(P(c2ccccc2)c2ccc[cH](->[Ru+2]3<-[cH]4ccc(P(c5ccccc5)c5ccccc5)c[cH]->34)c2)... 0.000

#19 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)cc3)cc1 0.000

#19 c1ccc(P2c3ccc[cH](->[Ru+2]4(<-[cH]5cccc2[cH]->45)<-[P](c2ccccc2)(c2ccccc2)c2cccc... 0.000

#19 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+]23(<-[cH]4cc5[nH]c(COCc6nc7ccccc7[nH]6)nc5[c... 0.000

#20 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cccc5[nH]c(COCc6nc7ccccc7[nH]6)nc54)<-... 0.000

#20 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)cc3)cc1 0.000

#20 c1ccc(P2c3cc[cH](->[Ru+2]4(<-[cH]5cccc2[cH]->45)<-[P](c2ccccc2)(c2ccccc2)c2ccccc... 0.000

#20 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+]23(<-[cH]4cc5nc(COCc6nc7ccccc7[nH]6)[nH]c5[c... 0.000

#21 c1ccc(P(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4ccc(P(c5ccccc5)c5ccccc5)c[cH]->34)cc2)... 0.000

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

#21 c1ccc(P2c3ccc[cH](->[Ru+2]4(<-[cH]5ccc2c[cH]->45)<-[P](c2ccccc2)(c2ccccc2)c2cccc... 0.000

#21 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2](<-[O](Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)... 0.000

#22 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cccc5nc(COCc6nc7ccccc7[nH]6)[nH]c54)<... 0.000

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

#22 c1ccc(P2c3cc[cH](->[Ru+2]4(<-[cH]5ccc2c[cH]->45)<-[P](c2ccccc2)(c2ccccc2)c2ccccc... 0.000

#22 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]2(<-[cH]3cc4nc(COCc5nc6ccccc6[nH]5)[nH]c4c[... 0.000

#23 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccc5nc(COCc6nc7ccccc7[nH]6)[nH]c5c4)<... 0.000

#23 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4cccc5nc(COCc6nc7cc[cH]->2[cH]->3c... 0.000

#24 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4ccc5nc(COCc6nc7ccccc7[nH]6)[nH]c5c4)<-... 0.000

#24 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4cccc5nc(COCc6nc7c(cc[cH]->2[cH]->... 0.000

#25 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccc5[nH]c(COCc6nc7ccccc7[nH]6)nc5c4)<... 0.000

#25 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4cccc5[nH]c(COCc6nc7cc[cH]->2[cH]-... 0.000

#26 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2](<-[cH]2cccc3[nH]c(COCc4nc5ccccc5[nH]4)nc32... 0.000

#27 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4cccc5[nH]c(COCc6nc7c(cc[cH]->2[cH... 0.000

#28 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2](<-[cH]2cccc3nc(COCc4nc5ccccc5[nH]4)[nH]c32... 0.000

#29 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4cccc5nc(COCc6nc7c[cH]->2[cH]->3cc... 0.000

#30 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4cccc5[nH]c(COCc6nc7c[cH]->2[cH]->... 0.000

#31 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4ccc5nc(COCc6nc7cc[cH]->2[cH]->3c7... 0.000

#32 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2](<-[cH]2ccc3nc(COCc4nc5ccccc5[nH]4)[nH]c3c2... 0.000

#33 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4ccc5nc(COCc6nc7c(cc[cH]->2[cH]->3... 0.000

#34 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4ccc5[nH]c(COCc6nc7cc[cH]->2[cH]->... 0.000

#35 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4ccc5nc(COCc6nc7c[cH]->2[cH]->3cc7... 0.000

#36 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4ccc5[nH]c(COCc6nc7c(cc[cH]->2[cH]... 0.000

#37 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2](<-[cH]2ccc3[nH]c(COCc4nc5ccccc5[nH]4)nc3c2... 0.000

#38 c1ccc([P](c2ccccc2)(c2ccccc2)->[Ru+2]23(<-[cH]4ccc5[nH]c(COCc6nc7c[cH]->2[cH]->3... 0.000

Sequential multi-lig (v2) — 295 candidates

Pred: {"P": 5, "N": 2, "O": 1}