Compare #169 — BiometalDB

{"N": 2}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 356 candidates

Pred: {"N": 2}

#2 c1ccc2c(c1)ccc1-c3sc4ccccc4[n]3->[Ru+2]<-[n]12 0.995

#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(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1c(-c2sc3c... 0.170

#3 c1ccc2c(c1)ccc1-c3nc4ccccc4[s]3->[Ru+2]<-[n]12 0.010

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

#3 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1c(-c2nc3c... 0.010

#4 [Ru+2]<-[n]1c(-c2nc3ccccc3s2)ccc2ccccc21 0.001

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

#4 CC(C)[c]12->[Ru+2]345678(<-[cH]9c(-c%10sc%11ccccc%11[n]->3%10)nc3ccccc3[cH]->49)... 0.000

#5 C1=C[CH]2[Ru+2][CH]2c2nc(-c3ccc4ccccc4n3)sc21 0.000

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

#5 CC(C)[c]12->[Ru+]345678(<-[cH]9cc%10sc(-c%11ccc%12ccccc%12n%11)nc%10[cH]->3[cH]-... 0.000

#6 c1ccc2c(c1)ccc1-c3nc4cc[cH]5->[Ru+2](<-[cH]5c4s3)<-[n]12 0.000

#6 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1c(-c2ccc3c... 0.000

#7 [Ru+2]<-[s]1c(-c2ccc3ccccc3n2)nc2ccccc21 0.000

#7 CC(C)[c]12->[Ru+]345678(<-[cH]9cc%10ccc(-c%11nc%12ccccc%12s%11)nc%10[cH]->3[cH]-... 0.000

#8 c1ccc2nc(-c3sc4c[cH]5->[Ru+2]6<-[cH]5cc4[n]->63)ccc2c1 0.000

#8 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1c2ccc(-c... 0.000

#9 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4ccc(-c5nc6ccccc6s5)nc43)<-[cH]12 0.000

#9 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1c2nc(-c3... 0.000

#10 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4sc(-c5ccc6ccccc6n5)nc43)<-[cH]12 0.000

#10 CC(C)[c]12->[Ru+]345678(<-[cH]9cc%10nc(-c%11ccc%12ccccc%12n%11)sc%10[cH]->3[cH]-... 0.000

#11 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4nc(-c5nc6ccccc6s5)ccc43)<-[cH]12 0.000

#11 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[s]1c(-c2ccc3c... 0.000

#12 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3c(-c4nc5ccccc5s4)nc4ccccc4[cH]->23)c1 0.000

#12 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2sc(-c... 0.000

#13 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4ccc(-c5nc6ccccc6s5)nc4c3)<-[cH]12 0.000

#13 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8nc(-c9ccc%10ccccc%10n9)sc87)<-[cH]([cH]->31)[... 0.000

#14 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4nc(-c5ccc6ccccc6n5)sc4c[cH]->23)c1 0.000

#14 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8nc(-c9nc%10ccccc%10s9)ccc87)<-[cH]([cH]->31)[... 0.000

#15 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4nc(-c5nc6ccccc6s5)ccc4c3)<-[cH]12 0.000

#15 CC(C)[c]12->[Ru+]345678(<-[cH]9cc%10nc(-c%11nc%12ccccc%12s%11)ccc%10[cH]->3[cH]-... 0.000

#16 c1cc2nc3-c4ccc5cc[cH]6->[Ru+2](<-[cH](c1)c2s3)<-[cH]6c5n4 0.000

#16 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(sc(-c%11ccc%12ccccc%12n%11)[n]->3%10)[cH... 0.000

#17 c1cc2ccc3-c4nc5cc[cH]6->[Ru+2](<-[cH](c1)c2n3)<-[cH]6c5s4 0.000

#17 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2ccc... 0.000

#18 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2ccc3sc(-c4ccc5ccccc5n4)nc3[cH]->12 0.000

#18 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2ccc(-... 0.000

#19 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cc4ccc(-c5nc6ccccc6s5)nc4c[cH]->23)c1 0.000

#19 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8sc(-c9ccc%10ccccc%10n9)nc87)<-[cH]([cH]->31)[... 0.000

#20 c1cc2ccc3-c4nc5c[cH]6->[Ru+2](<-[cH](c1)c2n3)<-[cH]6cc5s4 0.000

#20 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10ccc(-c%11sc%12ccccc%12[n]->3%11)nc%10[cH]-... 0.000

#21 c1cc2c[cH]3->[Ru+2]4<-[cH]5ccc6sc(-c1nc2cc3)nc6[cH]->45 0.000

#21 CC(C)[c]12->[Ru+2]34567(<-[cH]8c(-c9nc%10ccccc%10s9)nc9ccccc9[cH]->38)<-[cH]([cH... 0.000

#22 c1cc2c3cc[cH]4->[Ru+2](<-[cH]5ccc6nc(-c1n3)sc6c5)<-[cH]24 0.000

#22 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1c(-c2nc3cc... 0.000

#23 c1ccc2c(c1)nc1-c3nc4cc[cH](->[Ru+2]5<-[cH]1[cH]->52)cc4s3 0.000

#23 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2nc(-c... 0.000

#24 c1ccc2c(c1)nc1-c3nc4c[cH](->[Ru+2]5<-[cH]1[cH]->52)ccc4s3 0.000

#24 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10sc(-c%11ccc%12ccccc%12n%11)[n]->3c%10c[cH]-... 0.000

#25 c1cc2cc[cH]3->[Ru+2]4<-[cH]5ccc6sc(-c1nc2c3)nc6[cH]->45 0.000

#25 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2nc(-c... 0.000

#26 c1ccc2sc(-c3nc4cc[cH]5->[Ru+2]6<-[cH]3[cH]->6c4c5)nc2c1 0.000

#26 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc(-c8nc9ccccc9s8)nc8ccccc87)<-[cH]([cH]->31)[c]->... 0.000

#27 c1cc2c[cH]3->[Ru+2]4<-[cH]5cc6nc(-c1nc2cc3)sc6c[cH]->45 0.000

#27 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8ccc(-c9nc%10ccccc%10s9)nc87)<-[cH]([cH]->31)[... 0.000

#28 c1ccc2c(c1)nc1-c3nc4c[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5cc4s3 0.000

#28 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9nc(-c%10ccc%11ccccc%11n%10)sc9[cH]->38)<-[cH]... 0.000

#29 c1ccc2nc3-c4nc5cc[cH]6->[Ru+2](<-[cH]3cc2c1)<-[cH]6c5s4 0.000

#29 CC(C)[c]12->[Ru+2]3456(<-[cH]7cc8ccccc8nc7-c7nc8ccccc8s7)<-[cH]([cH]->31)[c]->4(... 0.000

#30 c1ccc2sc(-c3c[cH]4->[Ru+2]5<-[cH]6cc(n3)c4c[cH]->56)nc2c1 0.000

#30 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9sc(-c%10ccc%11ccccc%11n%10)nc9[cH]->38)<-[cH]... 0.000

#31 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10c%11nc(-c%12ccc%13ccccc%13n%12)sc%11[cH]->3[c... 0.000

#32 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8sc(-c9ccc%10ccccc%10n9)nc8c7)<-[cH]([cH]->31)[... 0.000

#33 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11sc%12ccccc%12[n]->3%11)ccc%10[cH]-... 0.000

#34 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9ccc(-c%10nc%11ccccc%11s%10)nc9[cH]->38)<-[cH]... 0.000

#35 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9nc(-c%10nc%11ccccc%11s%10)ccc9[cH]->38)<-[cH]... 0.000

#36 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10c%11ccc(-c%12nc%13ccccc%13s%12)nc%11[cH]->3[c... 0.000

#37 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10nc(-c%11nc%12ccccc%12[cH]->3[cH]->4%11)sc... 0.000

#38 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8ccc(-c9nc%10ccccc%10s9)nc8c7)<-[cH]([cH]->31)[... 0.000

#39 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8nc(-c9ccc%10ccccc%10n9)sc8c7)<-[cH]([cH]->31)[... 0.000

#40 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10ccc(-c%11sc%12ccccc%12[n]->3%11)nc%10c[cH]-... 0.000

#41 CC(C)[c]12->[Ru+2]34567(<-[cH]8cc9nc(-c%10ccc%11ccccc%11n%10)sc9c[cH]->38)<-[cH]... 0.000

#42 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2nc(... 0.000

#43 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(ccc(-c%11nc%12ccccc%12s%11)[n]->3%10)[cH... 0.000

#44 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10sc(-c%11nc%12ccccc%12[cH]->3[cH]->4%11)nc... 0.000

#45 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8nc(-c9nc%10ccccc%10s9)ccc8c7)<-[cH]([cH]->31)[... 0.000

#46 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10c9nc(-c9nc%11ccccc%11s9)[cH]->3[cH]->4%10... 0.000

#47 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10nc(-c%11nc%12cc[cH]->3[cH]->4c%12s%11)ccc... 0.000

#48 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2ccc... 0.000

#49 CC(C)[c]12->[Ru+2]34567(<-[cH]8cc9ccc(-c%10nc%11ccccc%11s%10)nc9c[cH]->38)<-[cH]... 0.000

#50 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10nc(-c%11nc%12c(cc[cH]->3[cH]->4%12)s%11)c... 0.000

#51 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10sc(-c%11ccc%12ccccc%12[n]->3%11)nc%10[cH]-... 0.000

#52 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10ccc(-c%11nc%12ccccc%12s%11)[n]->3c%10c[cH]-... 0.000

#53 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10nc(-c%11ccc%12c(cc[cH]->3[cH]->4%12)n%11)... 0.000

#54 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2nc(... 0.000

#55 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10nc(-c%11ccc%12cc[cH]->3[cH]->4c%12n%11)sc... 0.000

#56 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11ccc%12ccccc%12[n]->3%11)sc%10[cH]-... 0.000

#57 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10nc%11c(cc[cH]->3[cH]->4%11)s%10)nc3ccccc... 0.000

#58 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10nc%11cc[cH]->3[cH]->4c%11s%10)nc3ccccc39... 0.000

#59 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10nc%11ccccc%11s%10)nc%10c9cc[cH]->3[cH]->... 0.000

#60 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10sc(-c%11nc%12ccccc%12[cH]->3[cH]->4%11)nc%... 0.000

#61 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10ccc(-c%11nc%12c(cc[cH]->3[cH]->4%12)s%11)... 0.000

#62 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10c(cc[cH]->3[cH]->4%10)nc9-c3nc4ccccc4s3)<-[... 0.000

#63 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10sc(-c%11ccc%12cc[cH]->3[cH]->4c%12n%11)nc... 0.000

#64 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10ccccc%10nc9-c9nc%10cc[cH]->3[cH]->4c%10s9)<... 0.000

#65 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10sc(-c%11ccc%12c(cc[cH]->3[cH]->4%12)n%11)... 0.000

#66 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10ccccc%10nc9-c9nc%10c(cc[cH]->3[cH]->4%10)s9... 0.000

#67 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10ccc(-c%11nc%12cc[cH]->3[cH]->4c%12s%11)nc... 0.000

#68 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11nc%12ccccc%12s%11)[cH]->3[cH]->4c%... 0.000

#69 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10nc(-c%11nc%12c[cH]->3[cH]->4cc%12s%11)ccc... 0.000

#70 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10nc(-c%11ccc%12ccccc%12[n]->3%11)sc%10c[cH]-... 0.000

#71 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10cc[cH]->3[cH]->4c%10nc9-c3nc4ccccc4s3)<-[cH... 0.000

#72 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11nc%12ccccc%12[cH]->3[cH]->4%11)sc%... 0.000

#73 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(c9)nc(-c9nc%11ccccc%11s9)[cH]->3[cH]->4%... 0.000

#74 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10nc(-c%11ccc%12c[cH]->3[cH]->4cc%12n%11)sc... 0.000

#75 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10nc%11c[cH]->3[cH]->4cc%11s%10)nc3ccccc39... 0.000

#76 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10sc(-c%11ccc%12cc[cH]->3[cH]->4c%12n%11)nc%... 0.000

#77 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc(-c%10nc%11ccccc%11s%10)nc%10c[cH]->3[cH]->4cc... 0.000

#78 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10sc(-c%11ccc%12c(cc[cH]->3[cH]->4%12)n%11)n... 0.000

#79 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10ccc(-c%11nc%12c[cH]->3[cH]->4cc%12s%11)nc... 0.000

#80 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10ccc(-c%11nc%12c(cc[cH]->3[cH]->4%12)s%11)n... 0.000

#81 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10ccc(-c%11nc%12cc[cH]->3[cH]->4c%12s%11)nc%... 0.000

#82 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10sc(-c%11ccc%12c[cH]->3[cH]->4cc%12n%11)nc... 0.000

#83 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10ccccc%10nc9-c9nc%10c[cH]->3[cH]->4cc%10s9)<... 0.000

#84 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11nc%12c(cc[cH]->3[cH]->4%12)s%11)cc... 0.000

#85 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11ccc%12cc[cH]->3[cH]->4c%12n%11)sc%... 0.000

#86 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11nc%12cc[cH]->3[cH]->4c%12s%11)ccc%... 0.000

#87 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11ccc%12c(cc[cH]->3[cH]->4%12)n%11)s... 0.000

#88 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10sc(-c%11ccc%12c[cH]->3[cH]->4cc%12n%11)nc%... 0.000

#89 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10ccc(-c%11nc%12c[cH]->3[cH]->4cc%12s%11)nc%... 0.000

#90 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11nc%12c[cH]->3[cH]->4cc%12s%11)ccc%... 0.000

#91 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10c[cH]->3[cH]->4cc%10nc9-c3nc4ccccc4s3)<-[cH... 0.000

#92 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10nc(-c%11ccc%12c[cH]->3[cH]->4cc%12n%11)sc%... 0.000

Sequential multi-lig (v2) — 356 candidates

Pred: C:6(eta)