Compare #261 — BiometalDB

{"N": 6}

Ground Truth

0.667

Single-lig

0.375

Sequential

-0.292

Δ Sequential

Single-ligand (v1) — 324 candidates

Pred: {"N": 4}

#2 Clc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc(c3nc2cc1Cl)c7c45)<-[n]1c2cc(Cl)c(Cl)cc2[... 0.105

#2 Clc1cc2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3nc2cc1Cl)c6c45 0.990

#2 Clc1cc2nc3c4ccc[n]5->[Ru+2]678(<-[n]9cccc(c3nc2cc1Cl)c9c45)<-[n]1cccc2c1c1c(ccc[... 0.420

#2 Clc1cc2nc3c4ccc[n]5->[Ru+2]6789(<-[n]%10cccc(c3nc2cc1Cl)c%10c45)(<-[n]1cccc2c1c1... 0.550

#3 Clc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc(c3nc2cc1Cl)c7c45)<-[n]1cccc2c3nc4cc(Cl)c... 0.084

#3 Clc1cc2c(cc1Cl)[n]1->[Ru+2]<-[n]2c2c3cccnc3c3ncccc3c21 0.440

#3 Clc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc(c3nc2cc1Cl)c7c45)<-[n]1c2cc(Cl)c(Cl)cc2[... 0.150

#3 Clc1cc2nc3c4ccc[n]5->[Ru+2]6789%10%11(<-[n]%12cccc(c3nc2cc1Cl)c%12c45)(<-[n]1ccc... 0.480

#4 Clc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc9c8c8ncccc8c8c9[n]->6c6cc(Cl)c(Cl)cc6[n]... 0.046

#4 Clc1cc2c(cc1Cl)[n]1->[Ru+2]34<-[n]5cccc6c5c5c(ccc[n]->35)c1c6[n]->42 0.220

#4 Clc1cc2nc3c4c(c5ncccc5c3nc2cc1Cl)N=C[CH]1[CH]4[Ru+2]12<-[n]1cccc3c4nc5cc(Cl)c(Cl... 0.150

#4 Clc1cc2nc3c4ccc[n]5->[Ru+2]678(<-[n]9cccc(c3nc2cc1Cl)c9c45)(<-[n]1cccc2c1c1c(ccc... 0.440

#5 Clc1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2]345<-[n]6cccc7c6c6c(ccc[n]->36)c3c7[n]->... 0.037

#5 Clc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2])c3nc2cc1Cl 0.040

#5 Clc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc(c3nc2cc1Cl)c7c45)<-[n]1cccc2c3nc4cc(Cl)c... 0.140

#5 Clc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[n]%11cccc%12c%11c%11ncccc%11c%11c%12[n]->6... 0.440

#6 Clc1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2]3(<-[n]4cccc5c4c4ncccc4c4nc6cc(Cl)c(Cl)c... 0.023

#6 Clc1cc2c(cc1Cl)[n]1->[Ru+2]3<-[n]4cccc5c4c4ncccc4c(c51)[n]->32 0.020

#6 Clc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc9c8c8ncccc8c8c9[n]->6c6cc(Cl)c(Cl)cc6[n]... 0.130

#6 Clc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[n]%11cccc(c3nc2cc1Cl)c%11c45)(<-[n]1cccc2c... 0.380

#7 Clc1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2]34(<-[n]5cccc6c7nc8cc(Cl)c(Cl)cc8[n]->3c... 0.023

#7 Clc1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2])c2cc1Cl 0.010

#7 Clc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4<-[n]5cccc6c7nc8cc(Cl)c(Cl)cc8nc7c7ccc[n]-... 0.060

#7 Clc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4567(<-[n]8cccc9c%10nc%11cc(Cl)c(Cl)cc%11nc... 0.340

#8 Clc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2])c3nc2cc1Cl 0.019

#8 Clc1cc2nc3c4ccc[n]5->[Ru+2]6<-[n]7cccc(c7c45)c3[n]->6c2cc1Cl 0.010

#8 Clc1cc2nc3c4ccc[n]5->[Ru+2](<-[n]6cccc(c3nc2cc1Cl)c6c45)<-[n]1c2cc(Cl)c(Cl)cc2nc... 0.040

#8 Clc1cc2nc3c4ccc[n]5->[Ru+2]6789(<-[n]%10cccc%11c%12nc%13cc(Cl)c(Cl)cc%13[n]->6c%... 0.330

#9 Clc1cc2nc3c4cccnc4c4c5ccc[n]4->[Ru+2]4(<-[n](c2cc1Cl)c53)<-[n]1c2cc(Cl)c(Cl)cc2[... 0.018

#9 Clc1cc2nc3c4cccnc4c4c5ccc[n]4->[Ru+2]<-[n](c2cc1Cl)c53 0.010

#9 Clc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc(c3nc2cc1Cl)c8c45)<-[n]1cccc2c3nc4cc(Cl)... 0.030

#9 Clc1cc2nc3c4ccc[n]5->[Ru+2]6789(<-[n]%10cccc%11c%10c%10ncccc%10c%10nc%12cc(Cl)c(... 0.330

#10 Clc1cc2nc3c4ccc[n]5->[Ru+2](<-[n]6cccc(c3nc2cc1Cl)c6c45)<-[n]1c2cc(Cl)c(Cl)cc2nc... 0.013

#10 Clc1cc2nc3c4ccc[n]5->[Ru+2]<-[n](c2cc1Cl)c3c1cccnc1c45 0.000

#10 Clc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8c7c7ncccc7c7nc9cc(Cl)c(Cl)cc9[n]->6c87)<... 0.010

#10 Clc1cc2nc3c4c(c5ncccc5c3nc2cc1Cl)N=C[CH]1[CH]4[Ru+2]12345(<-[n]1cccc6c7nc8cc(Cl)... 0.290

#11 Clc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4<-[n]5c6cc(Cl)c(Cl)cc6[n]->4c4c6cccnc6c6nc... 0.012

#11 Clc1cc2nc3c4c(c5ncccc5c3nc2cc1Cl)N=C[CH]1[Ru+2][CH]41 0.000

#11 Clc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8c9nc%10cc(Cl)c(Cl)cc%10[n]->6c9c6cccnc6c... 0.000

#11 Clc1cc2nc3c4ccc[n]5->[Ru+2]6789(<-[n]%10cccc(c3nc2cc1Cl)c%10c45)(<-[n]1cccc2c3nc... 0.270

#12 Clc1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2]3(<-[n]4cccc5c6nc7cc(Cl)c(Cl)cc7[n]->3c6... 0.012

#12 Clc1cc2nc3c4ccc[n]5->[Ru+2]6<-[cH]7cnc(c(c3nc2cc1Cl)[cH]->67)c45 0.000

#12 Clc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c(c%10nc%11cc(Cl)c(Cl)cc%11nc%10c%10ccc... 0.000

#12 Clc1cc2nc3c4ccc[n]5->[Ru+2]678(<-[cH]9c(Cl)c(Cl)cc%10nc%11c%12cccnc%12c%12ncccc%... 0.080

#13 Clc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]45(<-[n]6cccc7c8nc9cc(Cl)c(Cl)cc9nc8c8cccnc... 0.011

#13 Clc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]5c4c3[n]->6c2cc1Cl 0.000

#13 Clc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c%10ncccc%10c%10nc%11cc(Cl)c(Cl)cc%11[n... 0.000

#13 Clc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cnc%12c%13ncccc%13c%13nc%14cc(Cl)c(C... 0.030

#14 Clc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4(<-[n]5cccc6c7nc8cc(Cl)c(Cl)cc8nc7c7cccnc7... 0.009

#14 Clc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]<-[cH]5c4c3nc2cc1Cl 0.000

#14 Clc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c%10ncccc%10c%10c(nc%11cc(Cl)c(Cl)cc%11... 0.000

#14 Clc1cc2nc3c4ccc[n]5->[Ru+2]6789(<-[cH]%10cnc%11c%12ncccc%12c%12nc%13cc(Cl)c(Cl)c... 0.010

#15 Clc1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2]3<-[n]4c5cc(Cl)c(Cl)cc5[n]->3c3c5cccnc5c... 0.004

#15 Clc1cc2nc3c4c5nc[cH]6->[Ru+2](<-[cH]46)<-[n](c2cc1Cl)c3c1cccnc15 0.000

#15 Clc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[cH]7cnc8c9ncccc9c9nc%10cc(Cl)c(Cl)cc%10nc9c8[cH]... 0.000

#15 Clc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cnc%12c%13ncccc%13c%13c(nc%14cc(Cl)c... 0.010

#16 Clc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc9c%10nc%11cc(Cl)c(Cl)cc%11[n]->6c%10c6cc... 0.001

#16 Clc1cc2nc3c(nc2cc1Cl)c1c2nc[cH]4->[Ru+2](<-[cH]5ccnc2c35)<-[cH]14 0.000

#16 Clc1cc2nc3c4ccc[n]5->[Ru+2](<-[cH]6c(Cl)c(Cl)cc7nc8c9cccnc9c9ncccc9c8nc76)<-[n]6... 0.000

#16 Clc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cnc%12c(c%13nc%14cc(Cl)c(Cl)cc%14nc%... 0.000

#17 Clc1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8c7c7ncccc7c7nc9cc(Cl)c(Cl)cc9[n]->6c87)<... 0.001

#17 Clc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH](c1Cl)c2nc3c4[cH]->65 0.000

#17 Clc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8c(Cl)c(Cl)cc9nc%10c(nc98)c8cccnc8c8nc[cH]->... 0.000

#17 Clc1cc2nc3c4ccc[n]5->[Ru+2]678(<-[cH]9ccnc%10c%11ncccc%11c%11nc%12cc(Cl)c(Cl)cc%... 0.000

#18 Clc1cc2nc3c4ccc[n]5->[Ru+2]6<-[cH]7cnc(c(c3nc2cc1Cl)[cH]->67)c45 0.000

#18 Clc1cc2nc3c4nc2[cH](->[Ru+2]2<-[cH]5cnc(c6ncccc64)c3[cH]->25)c1Cl 0.000

#18 Clc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8c(Cl)c(Cl)cc9nc%10c%11cccnc%11c%11nc[cH]->6... 0.000

#18 Clc1cc2nc3c4cccnc4c4nc[cH](->[Ru+2]5678(<-[n]9cccc%10c%11nc%12cc(Cl)c(Cl)cc%12nc... 0.000

#19 Clc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4<-[n]5cccc6c7nc8cc(Cl)c(Cl)cc8[n]->4c7c4cc... 0.000

#19 Clc1cc2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3nc2cc1Cl)[cH]->67 0.000

#19 Clc1cc2nc3c4cccnc4c4nc[cH](->[Ru+2]5<-[n]6cccc7c8nc9cc(Cl)c(Cl)cc9nc8c8ccc[n]->5... 0.000

#19 Clc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11c(Cl)c(Cl)cc%12nc%13c%14cccnc%14c%14... 0.000

#20 Clc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]5c4c3[n]->6c2cc1Cl 0.000

#20 Clc1cc2nc3c4cccnc4c4nc[cH](->[Ru+2])cc4c3nc2cc1Cl 0.000

#20 Clc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccnc9c%10nc[cH]->6[cH]->7c%10c6nc7cc(Cl)c(C... 0.000

#20 Clc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11c(Cl)c(Cl)cc%12nc%13c(nc%12%11)c%11c... 0.000

#21 Clc1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4<-[cH]5cnc6c7ncccc7c7nc8cc(Cl)c(Cl)cc8nc7c... 0.000

#21 Clc1cc2nc3c4cccnc4c4ncc[cH](->[Ru+2])c4c3nc2cc1Cl 0.000

#21 Clc1cc2nc3c4ccc[n]5->[Ru+2](<-[cH]6ccnc7c8ncccc8c8nc9cc(Cl)c(Cl)cc9nc8c76)<-[n]6... 0.000

#21 Clc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11ccnc%12c%13nc[cH]->6[cH]->7c%13c6nc7... 0.000

#22 Clc1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2](<-[n]3c4cc(Cl)c(Cl)cc4nc4c5cccnc5c5nccc... 0.000

#22 Clc1cc2nc3c4cccnc4c4ncccc4c3nc2[cH](->[Ru+2])c1Cl 0.000

#22 Clc1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c(c8)c8nc%10cc(Cl)c(Cl)cc%10nc8c8c9nc[c... 0.000

#22 Clc1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cnc%12c(c%11)c%11nc%13cc(Cl)c(Cl)cc%... 0.000

#23 Clc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2](<-[cH]5c4c3nc2cc1Cl)<-[n]1c2cc(Cl)c(Cl)cc2nc... 0.000

#24 Clc1cc2nc3c(nc2cc1Cl)c1c2nc[cH]4->[Ru+2](<-[cH]5ccnc2c35)<-[cH]14 0.000

#25 Clc1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH](c1Cl)c2nc3c4[cH]->65 0.000

#26 Clc1cc2nc3c4nc2[cH](->[Ru+2]2<-[cH]5cnc(c6ncccc64)c3[cH]->25)c1Cl 0.000

#27 Clc1cc2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3nc2cc1Cl)[cH]->67 0.000

#28 Clc1cc2nc3c4cccnc4c4nc[cH](->[Ru+2])cc4c3nc2cc1Cl 0.000

#29 Clc1cc2nc3c4cccnc4c4ncc[cH](->[Ru+2])c4c3nc2cc1Cl 0.000

#30 Clc1cc2nc3c4cccnc4c4ncc[cH](->[Ru+2]5<-[cH]6cnc7c8ncccc8c8nc9cc(Cl)c(Cl)cc9nc8c7... 0.000

Sequential multi-lig (v2) — 324 candidates

Pred: {"N": 16}