Compare #163 — BiometalDB

{"N": 2}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 246 candidates

Pred: {"N": 1}

#2 C1=CC2SC3n4cc[n+](Cc5ccccc5)[c-]4->[Ru+2]<-[N]=3C2C=C1 0.123

#2 CC(C)[c]12->[Ru+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.350

#2 CC(C)[c]12->[Ru+2]34567(<-[c-]8n(C9=[N]->3C3C=CC=CC3S9)cc[n+]8Cc3ccccc3)<-[cH]([... 0.000

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.090

#3 Cc1ccc(C(C)C)[cH]2->[Ru+2]<-[cH]12 0.110

#3 CC(C)[c]12->[Ru+2]34567(<-[c-]8n(C9=NC%10C=CC=CC%10[S]->39)cc[n+]8Cc3ccccc3)<-[c... 0.000

#4 C1=CC2N=C3n4cc[n+](Cc5ccccc5)[c-]4->[Ru+2]<-[S]3C2C=C1 0.001

#4 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#4 CC(C)[c]12->[Ru+2]3456(<-[c-]7n(C8=NC9C=CC=CC9S8)cc[n+]7Cc7ccccc7)<-[cH]([cH]->3... 0.000

#5 [Ru+2]<-[c-]1n(C2=NC3C=CC=CC3S2)cc[n+]1Cc1ccccc1 0.001

#5 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#5 CC(C)[c]12->[Ru+2]3456789%10%11%12(<-[c-]%13n(C%14=NC%15C=CC=CC%15S%14)cc[n+]%13... 0.000

#6 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#6 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[N]1=C([n+]2[c... 0.000

#7 Cc1ccc(C(C)C)c[cH]1->[Ru+2] 0.000

#7 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[S]1C([n+]2[c-... 0.000

#8 [c-]1n(Cc2ccccc2)cc[n+]1C1=NC2C(S1)[CH]1[CH]3[CH]4[CH]2[Ru+2]143 0.000

#8 CC(C)[c]12->[Ru+2]3456789%10%11(<-[cH]%12[cH]->3[cH]->4[c]->5(Cn3[c-][n+](C4=NC5... 0.000

#9 [c-]1n(C[c]23->[Ru+2]4567<-[cH]([cH]->4[cH]->52)[cH]->6[cH]->73)cc[n+]1C1=NC2C=C... 0.000

#9 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C2N=C([n... 0.000

#10 [c-]1n(Cc2ccccc2)cc[n+]1C1=NC2C(C=C[CH]3[Ru+2][CH]32)S1 0.000

#10 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC2SC([n... 0.000

#11 [c-]1n(Cc2ccccc2)cc[n+]1C1=NC2C=C[CH]3[Ru+2][CH]3C2S1 0.000

#11 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[C]1=CC2N=C([n+... 0.000

#12 [c-]1n(Cc2cc[cH]3->[Ru+2]<-[cH]3c2)cc[n+]1C1=NC2C=CC=CC2S1 0.000

#12 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC2N=C([... 0.000

#13 [c-]1n(CC2=CC=C[CH]3[Ru+2][CH]23)cc[n+]1C1=NC2C=CC=CC2S1 0.000

#13 CC(C)[c]12->[Ru+2]3456(<-[CH]7=CC=CC8SC([n+]9[c-]n(Cc%10ccccc%10)cc9)=NC87)<-[cH... 0.000

#14 [c-]1n(Cc2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)cc[n+]1C1=NC2C=CC=CC2S1 0.000

#14 CC(C)[c]12->[Ru+2]3456(<-[CH]7=CC=CC8N=C([n+]9[c-]n(Cc%10ccccc%10)cc9)SC87)<-[cH... 0.000

#15 [c-]1n(Cc2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)cc[n+]1C1=NC2C=CC=CC2S1 0.000

#15 CC(C)[c]12->[Ru+2]3456(<-[CH]7=CC8N=C([n+]9[c-]n(Cc%10ccccc%10)cc9)SC8C=C7)<-[cH... 0.000

#16 [Ru+2]<-[CH]1=CC=CC2N=C([n+]3[c-]n(Cc4ccccc4)cc3)SC21 0.000

#16 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=C(Cn2[... 0.000

#17 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cccc(Cn4[c-][n+](C5=NC6C=CC=CC6S5)cc4)[cH]->23... 0.000

#17 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC=C(Cn2... 0.000

#18 [c-]1n(CC2=C[CH]3[CH]4[CH]5[CH]2[Ru+2]345)cc[n+]1C1=NC2C=CC=CC2S1 0.000

#18 CC(C)[c]12->[Ru+]345678(<-[cH]9ccc(Cn%10[c-][n+](C%11=NC%12C=CC=CC%12S%11)cc%10)... 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc(Cn4[c-][n+](C5=NC6C=CC=CC6S5)cc4)c3)<-[cH... 0.000

#19 CC(C)[c]12->[Ru+2]3456(<-[CH]7=CC8SC([n+]9[c-]n(Cc%10ccccc%10)cc9)=NC8C=C7)<-[cH... 0.000

#20 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc(Cn4[c-][n+](C5=NC6C=CC=CC6S5)cc4)c[cH]->23... 0.000

#20 CC(C)[c]12->[Ru+2]34567(<-[cH]8cccc(Cn9[c-][n+](C%10=NC%11C=CC=CC%11S%10)cc9)[cH... 0.000

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc(Cn4[c-][n+](C5=NC6C=CC=CC6S5)cc4)cc3)<-[cH... 0.000

#21 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccccc7Cn7[c-][n+](C8=NC9C=CC=CC9S8)cc7)<-[cH]([cH]... 0.000

#22 [Ru+2]<-[CH]1=CC2N=C([n+]3[c-]n(Cc4ccccc4)cc3)SC2C=C1 0.000

#22 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=CC(Cn2[c... 0.000

#23 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc(Cn3[c-][n+](C4=NC5C=CC=CC5S4)cc3)c[cH]->1... 0.000

#23 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10cc(Cn%11[c-][n+](C%12=NC%13C=CC=CC%13S%12)cc%... 0.000

#24 [Ru+2]<-[CH]1=CC2SC([n+]3[c-]n(Cc4ccccc4)cc3)=NC2C=C1 0.000

#24 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc(Cn9[c-][n+](C%10=NC%11C=CC=CC%11S%10)cc9)c[cH... 0.000

#25 [Ru+2]<-[cH]1cccc(Cn2[c-][n+](C3=NC4C=CC=CC4S3)cc2)c1 0.000

#25 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc(Cn8[c-][n+](C9=NC%10C=CC=CC%10S9)cc8)cc7)<-[cH... 0.000

#26 CC(C)[c]12->[Ru+]345678(<-[cH]9cc(Cn%10[c-][n+](C%11=NC%12C=CC=CC%12S%11)cc%10)c... 0.000

#27 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc(Cn8[c-][n+](C9=NC%10C=CC=CC%10S9)cc8)c7)<-[cH... 0.000

Sequential multi-lig (v2) — 246 candidates