Compare #262 — BiometalDB

{"N": 6}

Ground Truth

0.333

Single-lig

0.375

Sequential

+0.042

Δ Sequential

Single-ligand (v1) — 333 candidates

Pred: {"N": 2}

#2 Brc1cc2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3nc2cc1Br)c6c45 0.985

#2 Brc1cc2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3nc2cc1Br)c6c45 0.990

#2 Brc1cc2nc3c4ccc[n]5->[Ru+2]678(<-[n]9cccc(c3nc2cc1Br)c9c45)<-[n]1cccc2c1c1c(ccc[... 0.390

#2 Brc1cc2nc3c4ccc[n]5->[Ru+2]6789(<-[n]%10cccc(c3nc2cc1Br)c%10c45)(<-[n]1cccc2c1c1... 0.560

#3 Brc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc(c3nc2cc1Br)c7c45)<-[n]1c2cc(Br)c(Br)cc2[... 0.099

#3 Brc1cc2c(cc1Br)[n]1->[Ru+2]<-[n]2c2c3cccnc3c3ncccc3c21 0.410

#3 Brc1cc2nc3c4c(c5ncccc5c3nc2cc1Br)N=C[CH]1[CH]4[Ru+2]12<-[n]1cccc3c4nc5cc(Br)c(Br... 0.160

#3 Brc1cc2nc3c4ccc[n]5->[Ru+2]6789%10%11(<-[n]%12cccc(c3nc2cc1Br)c%12c45)(<-[n]1ccc... 0.480

#4 Brc1cc2c(cc1Br)[n]1->[Ru+2]34<-[n]5cccc6c5c5c(ccc[n]->35)c1c6[n]->42 0.095

#4 Brc1cc2c(cc1Br)[n]1->[Ru+2]34<-[n]5cccc6c5c5c(ccc[n]->35)c1c6[n]->42 0.210

#4 Brc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc(c3nc2cc1Br)c7c45)<-[n]1c2cc(Br)c(Br)cc2[... 0.160

#4 Brc1cc2nc3c4ccc[n]5->[Ru+2]678(<-[n]9cccc(c3nc2cc1Br)c9c45)(<-[n]1cccc2c1c1c(ccc... 0.460

#5 Brc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc(c3nc2cc1Br)c7c45)<-[n]1cccc2c3nc4cc(Br)c... 0.080

#5 Brc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2])c3nc2cc1Br 0.030

#5 Brc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc(c3nc2cc1Br)c7c45)<-[n]1cccc2c3nc4cc(Br)c... 0.140

#5 Brc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[n]%11cccc%12c%11c%11ncccc%11c%11c%12[n]->6... 0.440

#6 Brc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc9c8c8ncccc8c8c9[n]->6c6cc(Br)c(Br)cc6[n]... 0.043

#6 Brc1cc2c(cc1Br)[n]1->[Ru+2]3<-[n]4cccc5c4c4ncccc4c(c51)[n]->32 0.020

#6 Brc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc9c8c8ncccc8c8c9[n]->6c6cc(Br)c(Br)cc6[n]... 0.130

#6 Brc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[n]%11cccc(c3nc2cc1Br)c%11c45)(<-[n]1cccc2c... 0.360

#7 Brc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc(c8c45)c3[n]->6c2cc1Br)<-[n]1c2cc(Br)c(B... 0.037

#7 Brc1cc2nc3c4ccc[n]5->[Ru+2]6<-[n]7cccc(c7c45)c3[n]->6c2cc1Br 0.010

#7 Brc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4<-[n]5cccc6c7nc8cc(Br)c(Br)cc8nc7c7ccc[n]-... 0.040

#7 Brc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4567(<-[n]8cccc9c%10nc%11cc(Br)c(Br)cc%11nc... 0.320

#8 Brc1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2]345<-[n]6cccc7c6c6c(ccc[n]->36)c3c7[n]->... 0.032

#8 Brc1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2])c2cc1Br 0.010

#8 Brc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc(c3nc2cc1Br)c8c45)<-[n]1cccc2c3nc4cc(Br)... 0.020

#8 Brc1cc2nc3c4ccc[n]5->[Ru+2]6789(<-[n]%10cccc%11c%12nc%13cc(Br)c(Br)cc%13[n]->6c%... 0.310

#9 Brc1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2]34(<-[n]5cccc6c7nc8cc(Br)c(Br)cc8[n]->3c... 0.012

#9 Brc1cc2nc3c4cccnc4c4c5ccc[n]4->[Ru+2]<-[n](c2cc1Br)c53 0.010

#9 Brc1cc2nc3c4ccc[n]5->[Ru+2](<-[n]6cccc(c3nc2cc1Br)c6c45)<-[n]1c2cc(Br)c(Br)cc2nc... 0.010

#9 Brc1cc2nc3c4ccc[n]5->[Ru+2]6789(<-[n]%10cccc%11c%10c%10ncccc%10c%10nc%12cc(Br)c(... 0.310

#10 Brc1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2]3(<-[n]4cccc5c4c4ncccc4c4nc6cc(Br)c(Br)c... 0.009

#10 Brc1cc2nc3c4ccc[n]5->[Ru+2]<-[n](c2cc1Br)c3c1cccnc1c45 0.000

#10 Brc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8c7c7ncccc7c7nc9cc(Br)c(Br)cc9[n]->6c87)<... 0.010

#10 Brc1cc2nc3c4c(c5ncccc5c3nc2cc1Br)N=C[CH]1[CH]4[Ru+2]12345(<-[n]1cccc6c7nc8cc(Br)... 0.290

#11 Brc1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2]34<-[n]5cccc6c5c5ncccc5c5c6[n]->3c3cc(Br... 0.009

#11 Brc1cc2nc3c4c(c5ncccc5c3nc2cc1Br)N=C[CH]1[Ru+2][CH]41 0.000

#11 Brc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8c9nc%10cc(Br)c(Br)cc%10[n]->6c9c6cccnc6c... 0.000

#11 Brc1cc2nc3c4ccc[n]5->[Ru+2]6789(<-[n]%10cccc(c3nc2cc1Br)c%10c45)(<-[n]1cccc2c3nc... 0.250

#12 Brc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4<-[n]5c6cc(Br)c(Br)cc6[n]->4c4c6cccnc6c6nc... 0.006

#12 Brc1cc2nc3c4ccc[n]5->[Ru+2]6<-[cH]7cnc(c(c3nc2cc1Br)[cH]->67)c45 0.000

#12 Brc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c(c%10nc%11cc(Br)c(Br)cc%11nc%10c%10ccc... 0.000

#12 Brc1cc2nc3c4ccc[n]5->[Ru+2]678(<-[cH]9c(Br)c(Br)cc%10nc%11c%12cccnc%12c%12ncccc%... 0.080

#13 Brc1cc2nc3c4ccc[n]5->[Ru+2](<-[n]6cccc(c3nc2cc1Br)c6c45)<-[n]1c2cc(Br)c(Br)cc2nc... 0.004

#13 Brc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]5c4c3[n]->6c2cc1Br 0.000

#13 Brc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c%10ncccc%10c%10nc%11cc(Br)c(Br)cc%11[n... 0.000

#13 Brc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cnc%12c%13ncccc%13c%13nc%14cc(Br)c(B... 0.050

#14 Brc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]45(<-[n]6cccc7c8nc9cc(Br)c(Br)cc9[n]->4c8c4... 0.004

#14 Brc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]<-[cH]5c4c3nc2cc1Br 0.000

#14 Brc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c%10ncccc%10c%10c(nc%11cc(Br)c(Br)cc%11... 0.000

#14 Brc1cc2nc3c4ccc[n]5->[Ru+2]6789(<-[cH]%10cnc%11c%12ncccc%12c%12nc%13cc(Br)c(Br)c... 0.020

#15 Brc1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2]3(<-[n]4cccc5c6nc7cc(Br)c(Br)cc7[n]->3c6... 0.004

#15 Brc1cc2nc3c4c5nc[cH]6->[Ru+2](<-[cH]46)<-[n](c2cc1Br)c3c1cccnc15 0.000

#15 Brc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[cH]7cnc8c9ncccc9c9nc%10cc(Br)c(Br)cc%10nc9c8[cH]... 0.000

#15 Brc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cnc%12c%13ncccc%13c%13c(nc%14cc(Br)c... 0.010

#16 Brc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]<-[n]4cccc5c6nc7cc(Br)c(Br)cc7nc6c6cccnc6c5... 0.003

#16 Brc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH](c1Br)c2nc3c4[cH]->65 0.000

#16 Brc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8c(Br)c(Br)cc9nc%10c(nc98)c8cccnc8c8nc[cH]->... 0.000

#16 Brc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cnc%12c(c%13nc%14cc(Br)c(Br)cc%14nc%... 0.000

#17 Brc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4(<-[n]5cccc6c7nc8cc(Br)c(Br)cc8[n]->4c7c4c... 0.002

#17 Brc1cc2nc3c4nc2[cH](->[Ru+2]2<-[cH]5cnc(c6ncccc64)c3[cH]->25)c1Br 0.000

#17 Brc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8c(Br)c(Br)cc9nc%10c%11cccnc%11c%11nc[cH]->6... 0.000

#17 Brc1cc2nc3c4ccc[n]5->[Ru+2]678(<-[cH]9ccnc%10c%11ncccc%11c%11nc%12cc(Br)c(Br)cc%... 0.000

#18 Brc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4(<-[n]5cccc6c7nc8cc(Br)c(Br)cc8nc7c7cccnc7... 0.002

#18 Brc1cc2nc3c(nc2cc1Br)c1c2nc[cH]4->[Ru+2](<-[cH]5ccnc2c35)<-[cH]14 0.000

#18 Brc1cc2nc3c4ccc[n]5->[Ru+2](<-[cH]6c(Br)c(Br)cc7nc8c9cccnc9c9ncccc9c8nc76)<-[n]6... 0.000

#18 Brc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11c(Br)c(Br)cc%12nc%13c%14cccnc%14c%14... 0.000

#19 Brc1cc2nc3c4cccnc4c4c5ccc[n]4->[Ru+2]4(<-[n]6cccc7c6c6ncccc6c6nc8cc(Br)c(Br)cc8[... 0.002

#19 Brc1cc2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3nc2cc1Br)[cH]->67 0.000

#19 Brc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccnc9c%10nc[cH]->6[cH]->7c%10c6nc7cc(Br)c(B... 0.000

#19 Brc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11c(Br)c(Br)cc%12nc%13c(nc%12%11)c%11c... 0.000

#20 Brc1cc2nc3c4ccc[n]5->[Ru+2]<-[n](c2cc1Br)c3c1cccnc1c45 0.001

#20 Brc1cc2nc3c4cccnc4c4nc[cH](->[Ru+2])cc4c3nc2cc1Br 0.000

#20 Brc1cc2nc3c4cccnc4c4nc[cH](->[Ru+2]5<-[n]6cccc7c8nc9cc(Br)c(Br)cc9nc8c8ccc[n]->5... 0.000

#20 Brc1cc2nc3c4cccnc4c4nc[cH](->[Ru+2]5678(<-[n]9cccc%10c%11nc%12cc(Br)c(Br)cc%12nc... 0.000

#21 Brc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2](<-[n]4cccc5c6nc7cc(Br)c(Br)cc7nc6c6cccnc6c... 0.000

#21 Brc1cc2nc3c4cccnc4c4ncc[cH](->[Ru+2])c4c3nc2cc1Br 0.000

#21 Brc1cc2nc3c4ccc[n]5->[Ru+2](<-[cH]6ccnc7c8ncccc8c8nc9cc(Br)c(Br)cc9nc8c76)<-[n]6... 0.000

#21 Brc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11ccnc%12c%13nc[cH]->6[cH]->7c%13c6nc7... 0.000

#22 Brc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]<-[cH]5c4c3nc2cc1Br 0.000

#22 Brc1cc2nc3c4cccnc4c4ncccc4c3nc2[cH](->[Ru+2])c1Br 0.000

#22 Brc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c(c8)c8nc%10cc(Br)c(Br)cc%10nc8c8c9nc[c... 0.000

#22 Brc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cnc%12c(c%11)c%11nc%13cc(Br)c(Br)cc%... 0.000

#23 Brc1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2]3<-[n]4cccc5c6nc7cc(Br)c(Br)cc7[n]->3c6c... 0.000

#24 Brc1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2](<-[n]3c4cc(Br)c(Br)cc4nc4c5cccnc5c5nccc... 0.000

#25 Brc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH](c1Br)c2nc3c4[cH]->65 0.000

#26 Brc1cc2nc3c(nc2cc1Br)c1c2nc[cH]4->[Ru+2](<-[cH]5ccnc2c35)<-[cH]14 0.000

#27 Brc1cc2nc3c4cccnc4c4nc[cH](->[Ru+2])cc4c3nc2cc1Br 0.000

#28 Brc1cc2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3nc2cc1Br)[cH]->67 0.000

#29 Brc1cc2nc3c4cccnc4c4ncc[cH](->[Ru+2])c4c3nc2cc1Br 0.000

#30 Brc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2](<-[cH]6c(Br)c(Br)cc7nc8c9cccnc9c9ncccc9c8nc7... 0.000

#31 Brc1cc2nc3c4cccnc4c4ncc[cH](->[Ru+2]5<-[cH]6cnc7c8ncccc8c8nc9cc(Br)c(Br)cc9nc8c7... 0.000

Sequential multi-lig (v2) — 333 candidates

Pred: {"N": 16}