Compare #150 — BiometalDB

{"N": 4}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 335 candidates

Pred: {"N": 2}

#2 c1ccc2c(-c3[nH]c4c5ccc[n]6->[Ru+2]<-[n]3c4c3cccnc3c56)c3ccccc3cc2c1 0.034

#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]345678(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3[... 0.100

#3 [Ru+2]<-[n]1cccc2c3nc(-c4c5ccccc5cc5ccccc45)[nH]c3c3cccnc3c21 0.002

#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]1cccc2c3[n... 0.000

#4 c1ccc2c(-c3nc4c([nH]3)c3ccc[n]5->[Ru+2]6<-[cH]7cnc(c4[cH]->67)c35)c3ccccc3cc2c1 0.000

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

#4 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c1c1... 0.000

#5 C1=Nc2c(c3nc(-c4c5ccccc5cc5ccccc45)[nH]c3c3cccnc23)[CH]2[Ru+2][CH]12 0.000

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

#5 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3nc... 0.000

#6 c1ccc2c3-c4nc5c6cccnc6c6c(ccc[n]6->[Ru+2]6<-[cH]7cc(cc2c1)c3c[cH]->67)c5[nH]4 0.000

#6 CC(C)[c]12->[Ru+]345678(<-[cH]9cc%10c(-c%11nc%12c%13cccnc%13c%13ncccc%13c%12[nH]... 0.000

#7 c1ccc2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c3c[cH]4->[Ru+2]<-[cH]4cc3cc2c1 0.000

#7 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1c(-c2c3ccc... 0.000

#8 c1ccc2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c3c(cc2c1)c[cH]1->[Ru+]2<-[cH]3[cH]->21 0.000

#8 CC(C)[c]12->[Ru+]345678(<-[cH]9cc%10cc%11ccccc%11c(-c%11nc%12c%13cccnc%13c%13ncc... 0.000

#9 c1ccc2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c3c(cc2c1)[cH]1->[Ru+2]24<-[cH]3[cH]->2[cH... 0.000

#9 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3[nH... 0.000

#10 C1=C[CH]2[CH]3c4cc5c(c(-c6nc7c8cccnc8c8ncccc8c7[nH]6)c41)C=C[CH]1[CH]5[Ru+2]213 0.000

#10 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1c2cc3ccc... 0.000

#11 c1ccc2c3-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]8cccc(cc2c1)c38)<-[cH]7c6c5[nH]4 0.000

#11 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c%11ncccc%11c%11[nH]c(-c%12c%13ccccc%13cc%... 0.000

#12 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4c(-c5nc6c7cccnc7c7ncccc7c6[nH]5)c5ccccc5c... 0.000

#12 CC(C)[c]12->[Ru+2]3456(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[n]1cccc2c3nc(... 0.000

#13 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cccc4cc5ccccc5c(-c5nc6c7cccnc7c7ncccc7c6[nH]5)... 0.000

#13 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c%11ncccc%11c%11c([nH]c(-c%12c%13ccccc%13c... 0.000

#14 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc(-c6c7ccccc7cc7ccccc67)[nH]c5c... 0.000

#14 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10cc%11ccccc%11c(-c%11[nH]c%12c%13cccnc%13c%... 0.000

#15 Cc1ccc(C(C)C)[cH](->[Ru+2]2<-[cH]3ccc4cc5ccccc5c(-c5nc6c7cccnc7c7ncccc7c6[nH]5)c... 0.000

#15 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(-c%11[nH]c%12c%13cccnc%13c%13ncccc%13c%1... 0.000

#16 c1ccc2c3-c4nc5c6cccnc6c6ncc[cH](->[Ru+2]7<-[cH]8ccc(cc2c1)c3[cH]->78)c6c5[nH]4 0.000

#16 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10cc%11ccccc%11c(-c%11[nH]c%12c%13cccnc%13c%1... 0.000

#17 c1cnc2c(c1)c1nc(-c3c4c[cH]5->[Ru+2]6<-[cH]7cccc(cc4c[cH]->65)c37)[nH]c1c1cccnc12 0.000

#17 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2c(c... 0.000

#18 c1cnc2c(c1)c1nc(-c3c4c[cH]5->[Ru+2]6<-[cH]7cccc3c7cc4c[cH]->65)[nH]c1c1cccnc12 0.000

#18 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2c(cc3... 0.000

#19 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccc4c(-c5nc6c7cccnc7c7ncccc7c6[nH]5)c5ccccc5cc... 0.000

#19 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(-c%11nc%12c%13cccnc%13c%13c(ccc[n]->3%13... 0.000

#20 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5c5[nH]c(-c6c7ccccc7cc7ccccc67)nc5... 0.000

#20 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2cc3cc... 0.000

#21 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c3[nH]c(-c5c6ccccc6cc6ccccc56)nc3c3cc... 0.000

#21 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c%11nc(-c%12c%13ccccc%13cc%13ccccc%12%13... 0.000

#22 Cc1ccc(C(C)C)[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c3nc(-c5c6ccccc6cc6ccccc56)[nH]c3c3cc... 0.000

#22 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2c(c... 0.000

#23 c1cnc2c(c1)c1nc(-c3c4cc[cH]5->[Ru+2]6<-[cH]7ccc3c(cc4c5)[cH]->67)[nH]c1c1cccnc12 0.000

#23 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10cc%11ccccc%11c(-c%11nc%12c%13cccnc%13c%13c... 0.000

#24 c1ccc2c3-c4nc5c6cccnc6c6nc[cH](->[Ru+2]7<-[cH]8ccc3c(cc2c1)[cH]->78)cc6c5[nH]4 0.000

#24 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Nc2c(c3[... 0.000

#25 Cc1ccc(C(C)C)c[cH]1->[Ru+2]1<-[cH]2cc3cc4ccccc4c(-c4nc5c6cccnc6c6ncccc6c5[nH]4)c... 0.000

#25 CC(C)[c]12->[Ru+2]3456789(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Cc2cc3... 0.000

#26 c1ccc2c3-c4nc5c([nH]4)c4cccnc4c4ncc[cH](->[Ru+2]6<-[cH]7cc(cc2c1)c3c[cH]->67)c45 0.000

#26 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c%11[nH]c(-c%12c%13ccccc%13cc%13ccccc%12... 0.000

#27 c1ccc2c3-c4nc5c([nH]4)c4cccnc4c4nc[cH]6->[Ru+2](<-[cH]7ccc3c(cc2c1)c7)<-[cH]6c45 0.000

#27 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=Nc2c(c3n... 0.000

#28 c1ccc2c3-c4nc5c6c[cH](->[Ru+2]7<-[cH]8cc(cc2c1)c3c[cH]->78)cnc6c1ncccc1c5[nH]4 0.000

#28 CC(C)[c]12->[Ru+2]3456(<-[cH]7c8ccccc8c(-c8nc9c%10cccnc%10c%10ncccc%10c9[nH]8)c8... 0.000

#29 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)[CH]1C=c2cc3ccc... 0.000

#30 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccnc8c9ncccc9c9nc(-c%10c%11ccccc%11cc%11ccccc%10%1... 0.000

#31 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccnc8c9ncccc9c9[nH]c(-c%10c%11ccccc%11cc%11ccccc%1... 0.000

#32 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(-c%11nc%12c%13ccc[n]->3c%13c3ncccc3c%12[... 0.000

#33 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10cc%11ccccc%11c(-c%11nc%12c%13cccnc%13c%13c(... 0.000

#34 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8c(-c9nc%10c%11cccnc%11c%11ncccc%11c%10[nH]9)c... 0.000

#35 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10cc%11ccccc%11c(-c%11nc%12c%13ccc[n]->3c%13... 0.000

#36 CC(C)[c]12->[Ru+2]3456(<-[cH]7cccc8cc9ccccc9c(-c9nc%10c%11cccnc%11c%11ncccc%11c%... 0.000

#37 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc9c%10ncccc%10c%10nc(-c%11c%12ccccc%12cc%12cccc... 0.000

#38 CC(C)[c]12->[Ru+2]345678(<-[cH]9cc%10cc%11ccccc%11c(-c%11nc%12c%13ccc[n]->3c%13c... 0.000

#39 CC(C)[c]12->[Ru+2]3456(<-[cH]7cnc8c(c7)c7[nH]c(-c9c%10ccccc%10cc%10ccccc9%10)nc7... 0.000

#40 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9c(-c%10nc%11c%12cccnc%12c%12ncccc%12c%11[nH]%... 0.000

#41 CC(C)[c]12->[Ru+2]34567(<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62)<-[c]12cccc[c]-... 0.000

#42 CC(C)[c]12->[Ru+2]34567(<-[cH]8ccc9cc%10ccccc%10c(-c%10nc%11c%12cccnc%12c%12nccc... 0.000

#43 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8c(-c9nc%10c%11cccnc%11c%11ncccc%11c%10[nH]9)c9... 0.000

#44 CC(C)[c]12->[Ru+2]3456(<-[cH]7ccc8cc9ccccc9c(-c9nc%10c%11cccnc%11c%11ncccc%11c%1... 0.000

#45 CC(C)[c]12->[Ru+2]3456(<-[cH]7cnc8c(c7)c7nc(-c9c%10ccccc%10cc%10ccccc9%10)[nH]c7... 0.000

#46 CC(C)[c]12->[Ru+2]34567(<-[cH]8cnc9c%10ncccc%10c%10[nH]c(-c%11c%12ccccc%12cc%12c... 0.000

#47 CC(C)[c]12->[Ru+2]34567(<-[cH]8cc9cc%10ccccc%10c(-c%10nc%11c%12cccnc%12c%12ncccc... 0.000

#48 CC(C)[c]12->[Ru+2]345678(<-[cH]9c%10ccccc%10c(-c%10nc%11c%12cccnc%12c%12nc[cH]->... 0.000

#49 CC(C)[c]12->[Ru+2]345678(<-[cH]9c%10ccccc%10c(-c%10nc%11c([nH]%10)c%10cccnc%10c%... 0.000

#50 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11nc[cH]->3[cH]->4c%11c3[nH]c(-c4c%11cc... 0.000

#51 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10c(-c%11nc%12c%13cccnc%13c%13nc[cH]->3[cH]... 0.000

#52 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11nc[cH]->3[cH]->4c%11c3nc(-c4c%11ccccc... 0.000

#53 CC(C)[c]12->[Ru+2]345678(<-[cH]9c%10ccccc%10c(-c%10nc%11c%12cccnc%12c%12ncccc%12... 0.000

#54 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9nc(-c%11c%12ccccc%12cc%12ccccc%11%1... 0.000

#55 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10cc%11ccccc%11c(-c%11nc%12c%13cccnc%13c%13... 0.000

#56 CC(C)[c]12->[Ru+2]3456789(<-[cH]%10c%11cc%12ccccc%12c(-c%12nc%13c%14cccnc%14c%14... 0.000

#57 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11ncccc%11c%11[nH]c(-c%12c%13ccccc%13cc... 0.000

#58 CC(C)[c]12->[Ru+2]3456789%10%11(<-[cH]%12[cH]->3[cH]->4[c]->53c(-c4nc5c%13cccnc%... 0.000

#59 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11ncccc%11c%11nc(-c%12c%13ccccc%13cc%13... 0.000

#60 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11ncccc%11c%11[nH]c(-c%12c%13ccccc%13cc... 0.000

#61 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11ncccc%11c%11nc(-c%12c%13ccccc%13cc%13... 0.000

#62 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10c(-c%11nc%12c([nH]%11)c%11cccnc%11c%11nc[... 0.000

#63 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9[nH]c(-c%11c%12ccccc%12cc%12ccccc%1... 0.000

#64 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10cc%11ccccc%11c(-c%11nc%12c([nH]%11)c%11cc... 0.000

#65 CC(C)[c]12->[Ru+2]345678(<-[cH]9c%10ccccc%10c(-c%10nc%11c%12cccnc%12c%12ncccc%12... 0.000

#66 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10cc%11cc[cH]->3[cH]->4c%11c(-c3nc4c%11cccn... 0.000

#67 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10c(-c%11nc%12c%13cccnc%13c%13ncccc%13c%12[... 0.000

#68 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10c(-c%11nc%12c%13cccnc%13c%13ncccc%13c%12[... 0.000

#69 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10cc%11c(cc[cH]->3[cH]->4%11)c(-c3nc4c%11cc... 0.000

#70 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10cc%11ccccc%11c(-c%11nc%12c%13cccnc%13c%13n... 0.000

#71 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(-c%11nc%12c%13cccnc%13c%13nc[cH]->3[cH]-... 0.000

#72 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9[nH]c(-c%11c%12ccccc%12cc%12c%11cc[... 0.000

#73 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9nc(-c%11c%12ccccc%12cc%12c%11cc[cH]... 0.000

#74 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9[nH]c(-c%11c%12ccccc%12cc%12cc[cH]-... 0.000

#75 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9nc(-c%11c%12ccccc%12cc%12cc[cH]->3[... 0.000

#76 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11ncccc%11c%11nc(-c%12c%13ccccc%13cc%13... 0.000

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

#78 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(-c%11nc%12c([nH]%11)c%11cccnc%11c%11nc[c... 0.000

#79 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9[nH]c(-c%11c%12ccccc%12cc%12c[cH]->... 0.000

#80 CC(C)[c]12->[Ru+2]345678(<-[cH]9cnc%10c(c9)c9nc(-c%11c%12ccccc%12cc%12c[cH]->3[c... 0.000

#81 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10c(-c%11nc%12c%13cccnc%13c%13ncccc%13c%12[... 0.000

#82 CC(C)[c]12->[Ru+2]345678(<-[cH]9cccc%10cc%11c[cH]->3[cH]->4cc%11c(-c3nc4c%11cccn... 0.000

#83 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccnc%10c%11ncccc%11c%11[nH]c(-c%12c%13ccccc%13cc... 0.000

#84 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10cc%11c(cc[cH]->3[cH]->4%11)c(-c3nc4c%11ccc... 0.000

#85 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10cc%11cc[cH]->3[cH]->4c%11c(-c3nc4c%11cccnc... 0.000

#86 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(-c%11nc%12c%13cccnc%13c%13ncccc%13c%12[n... 0.000

#87 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(-c%11nc%12c%13cccnc%13c%13ncccc%13c%12[n... 0.000

#88 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10cc%11c[cH]->3[cH]->4cc%11c(-c3nc4c%11cccnc... 0.000

#89 CC(C)[c]12->[Ru+2]345678(<-[cH]9ccc%10c(-c%11nc%12c%13cccnc%13c%13ncccc%13c%12[n... 0.000

Sequential multi-lig (v2) — 335 candidates

Pred: {"N": 3}