Compare #263 — BiometalDB

{"N": 6}

Ground Truth

0.667

Single-lig

0.375

Sequential

-0.292

Δ Sequential

Single-ligand (v1) — 315 candidates

Pred: {"N": 4}

#2 Ic1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc(c3nc2cc1I)c7c45)<-[n]1cccc2c3nc4cc(I)c(I)... 0.085

#2 Ic1cc2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3nc2cc1I)c6c45 0.990

#2 Ic1cc2nc3c4ccc[n]5->[Ru+2]678(<-[n]9cccc(c3nc2cc1I)c9c45)<-[n]1cccc2c1c1c(ccc[n]... 0.400

#2 Ic1cc2nc3c4ccc[n]5->[Ru+2]6789(<-[n]%10cccc(c3nc2cc1I)c%10c45)(<-[n]1cccc2c1c1c(... 0.580

#3 Ic1cc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc9c8c8ncccc8c8c9[n]->6c6cc(I)c(I)cc6[n]->7... 0.042

#3 Ic1cc2c(cc1I)[n]1->[Ru+2]<-[n]2c2c3cccnc3c3ncccc3c21 0.460

#3 Ic1cc2nc3c4c(c5ncccc5c3nc2cc1I)N=C[CH]1[CH]4[Ru+2]12<-[n]1cccc3c4nc5cc(I)c(I)cc5... 0.170

#3 Ic1cc2nc3c4ccc[n]5->[Ru+2]678(<-[n]9cccc(c3nc2cc1I)c9c45)(<-[n]1cccc2c1c1c(ccc[n... 0.480

#4 Ic1cc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc(c8c45)c3[n]->6c2cc1I)<-[n]1c2cc(I)c(I)cc... 0.036

#4 Ic1cc2c(cc1I)[n]1->[Ru+2]34<-[n]5cccc6c5c5c(ccc[n]->35)c1c6[n]->42 0.210

#4 Ic1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc(c3nc2cc1I)c7c45)<-[n]1c2cc(I)c(I)cc2[n]->... 0.160

#4 Ic1cc2nc3c4ccc[n]5->[Ru+2]6789%10%11(<-[n]%12cccc(c3nc2cc1I)c%12c45)(<-[n]1cccc2... 0.480

#5 Ic1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]456<-[n]7cccc8c7c7c(ccc[n]->47)c4c8[n]->5c5c... 0.032

#5 [Ru+2]<-[n]1cccc2c3nc4cc(I)c(I)cc4nc3c3cccnc3c21 0.040

#5 Ic1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc(c3nc2cc1I)c7c45)<-[n]1cccc2c3nc4cc(I)c(I)... 0.150

#5 Ic1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[n]%11cccc%12c%11c%11ncccc%11c%11c%12[n]->6c... 0.450

#6 Ic1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]45(<-[n]6cccc7c6c6ncccc6c6c7[n]->4c4cc(I)c(I... 0.021

#6 Ic1cc2c(cc1I)[n]1->[Ru+2]3<-[n]4cccc5c4c4ncccc4c(c51)[n]->32 0.020

#6 Ic1cc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc9c8c8ncccc8c8c9[n]->6c6cc(I)c(I)cc6[n]->7... 0.130

#6 Ic1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[n]%11cccc(c3nc2cc1I)c%11c45)(<-[n]1cccc2c3n... 0.370

#7 [Ru+2]<-[n]1cccc2c3nc4cc(I)c(I)cc4nc3c3cccnc3c21 0.019

#7 [Ru+2]<-[n]1c2cc(I)c(I)cc2nc2c3cccnc3c3ncccc3c21 0.010

#7 Ic1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4<-[n]5cccc6c7nc8cc(I)c(I)cc8nc7c7ccc[n]->4c... 0.070

#7 Ic1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4567(<-[n]8cccc9c%10nc%11cc(I)c(I)cc%11nc%10... 0.350

#8 Ic1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4(<-[n]5cccc6c5c5ncccc5c5nc7cc(I)c(I)cc7[n]-... 0.009

#8 Ic1cc2nc3c4ccc[n]5->[Ru+2]6<-[n]7cccc(c7c45)c3[n]->6c2cc1I 0.010

#8 Ic1cc2nc3c4ccc[n]5->[Ru+2](<-[n]6cccc(c3nc2cc1I)c6c45)<-[n]1c2cc(I)c(I)cc2nc2c3c... 0.030

#8 Ic1cc2nc3c4ccc[n]5->[Ru+2]6789(<-[n]%10cccc%11c%12nc%13cc(I)c(I)cc%13[n]->6c%12c... 0.320

#9 Ic1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2]34<-[n]5cccc6c7nc8cc(I)c(I)cc8[n]->3c7c3c... 0.008

#9 Ic1cc2nc3c4cccnc4c4c5ccc[n]4->[Ru+2]<-[n](c2cc1I)c53 0.010

#9 Ic1cc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc(c3nc2cc1I)c8c45)<-[n]1cccc2c3nc4cc(I)c(I... 0.030

#9 Ic1cc2nc3c4c(c5ncccc5c3nc2cc1I)N=C[CH]1[CH]4[Ru+2]12345(<-[n]1cccc6c7nc8cc(I)c(I... 0.320

#10 Ic1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n](c2cc1I)c3c1cccnc1c45)<-[n]1c2cc(I)c(I)cc2[n]->... 0.007

#10 Ic1cc2nc3c4ccc[n]5->[Ru+2]<-[n](c2cc1I)c3c1cccnc1c45 0.000

#10 Ic1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8c7c7ncccc7c7nc9cc(I)c(I)cc9[n]->6c87)<-[n... 0.010

#10 Ic1cc2nc3c4ccc[n]5->[Ru+2]6789(<-[n]%10cccc%11c%10c%10ncccc%10c%10nc%12cc(I)c(I)... 0.320

#11 Ic1cc2c(cc1I)[n]1->[Ru+2]3<-[n]4cccc5c4c4ncccc4c(c51)[n]->32 0.007

#11 Ic1cc2nc3c4c(c5ncccc5c3nc2cc1I)N=C[CH]1[Ru+2][CH]41 0.000

#11 Ic1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8c9nc%10cc(I)c(I)cc%10[n]->6c9c6cccnc6c87)... 0.000

#11 Ic1cc2nc3c4ccc[n]5->[Ru+2]6789(<-[n]%10cccc(c3nc2cc1I)c%10c45)(<-[n]1cccc2c3nc4c... 0.260

#12 Ic1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2]3(<-[n]4cccc5c6nc7cc(I)c(I)cc7[n]->3c6c3c... 0.006

#12 Ic1cc2nc3c4ccc[n]5->[Ru+2]6<-[cH]7cnc(c(c3nc2cc1I)[cH]->67)c45 0.000

#12 Ic1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c(c%10nc%11cc(I)c(I)cc%11nc%10c%10ccc[n]... 0.000

#12 Ic1cc2nc3c4ccc[n]5->[Ru+2]678(<-[cH]9c(I)c(I)cc%10nc%11c%12cccnc%12c%12ncccc%12c... 0.070

#13 Ic1cc2nc3c4cccnc4c4c5ccc[n]4->[Ru+2]46(<-[n]7cccc8c7c7ncccc7c7c8[n]->4c4cc(I)c(I... 0.005

#13 Ic1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH]5c4c3[n]->6c2cc1I 0.000

#13 Ic1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c%10ncccc%10c%10nc%11cc(I)c(I)cc%11[n]->... 0.000

#13 Ic1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cnc%12c%13ncccc%13c%13nc%14cc(I)c(I)c... 0.060

#14 Ic1cc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc9c8c8ncccc8c8c9[n]->6c6cc(I)c(I)cc6[n]->7... 0.004

#14 Ic1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]<-[cH]5c4c3nc2cc1I 0.000

#14 Ic1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c%10ncccc%10c%10c(nc%11cc(I)c(I)cc%11[n]... 0.000

#14 Ic1cc2nc3c4ccc[n]5->[Ru+2]6789(<-[cH]%10cnc%11c%12ncccc%12c%12nc%13cc(I)c(I)cc%1... 0.030

#15 Ic1cc2nc3c4cccnc4c4c5ccc[n]4->[Ru+2]4(<-[n]6cccc7c6c6ncccc6c6nc8cc(I)c(I)cc8[n]-... 0.002

#15 Ic1cc2nc3c4c5nc[cH]6->[Ru+2](<-[cH]46)<-[n](c2cc1I)c3c1cccnc15 0.000

#15 Ic1cc2nc3c4ccc[n]5->[Ru+2]6(<-[cH]7cnc8c9ncccc9c9nc%10cc(I)c(I)cc%10nc9c8[cH]->6... 0.000

#15 Ic1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cnc%12c%13ncccc%13c%13c(nc%14cc(I)c(I... 0.010

#16 Ic1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8c7c7ncccc7c7nc9cc(I)c(I)cc9[n]->6c87)<-[n... 0.001

#16 Ic1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2]6<-[cH](c1I)c2nc3c4[cH]->65 0.000

#16 Ic1cc2nc3c4ccc[n]5->[Ru+2](<-[cH]6c(I)c(I)cc7nc8c9cccnc9c9ncccc9c8nc76)<-[n]6ccc... 0.000

#16 Ic1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cnc%12c(c%13nc%14cc(I)c(I)cc%14nc%13c... 0.000

#17 Ic1cc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc9c%10nc%11cc(I)c(I)cc%11[n]->6c%10c6ccc[n... 0.001

#17 Ic1cc2nc3c(nc2cc1I)c1c2nc[cH]4->[Ru+2](<-[cH]5ccnc2c35)<-[cH]14 0.000

#17 Ic1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8c(I)c(I)cc9nc%10c(nc98)c8cccnc8c8nc[cH]->6[c... 0.000

#17 Ic1cc2nc3c4ccc[n]5->[Ru+2]678(<-[cH]9ccnc%10c%11ncccc%11c%11nc%12cc(I)c(I)cc%12n... 0.000

#18 Ic1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]<-[n]4c5cc(I)c(I)cc5nc5c6cccnc6c6ncccc6c54)c... 0.001

#18 Ic1cc2nc3c4nc2[cH](->[Ru+2]2<-[cH]5cnc(c6ncccc64)c3[cH]->25)c1I 0.000

#18 Ic1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8c(I)c(I)cc9nc%10c%11cccnc%11c%11nc[cH]->6[cH... 0.000

#18 Ic1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11c(I)c(I)cc%12nc%13c%14cccnc%14c%14nc[... 0.000

#19 Ic1cc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8c9nc%10cc(I)c(I)cc%10[n]->6c9c6cccnc6c87)... 0.001

#19 Ic1cc2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3nc2cc1I)[cH]->67 0.000

#19 Ic1cc2nc3c4cccnc4c4nc[cH](->[Ru+2]5<-[n]6cccc7c8nc9cc(I)c(I)cc9nc8c8ccc[n]->5c8c... 0.000

#19 Ic1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11c(I)c(I)cc%12nc%13c(nc%12%11)c%11cccn... 0.000

#20 Ic1cc2nc3c4cccnc4c4ncccc4c3[n](->[Ru+2]<-[n]3c4cc(I)c(I)cc4nc4c5cccnc5c5ncccc5c4... 0.000

#20 [Ru+2]<-[cH]1cnc2c(c1)c1nc3cc(I)c(I)cc3nc1c1cccnc12 0.000

#20 Ic1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccnc9c%10nc[cH]->6[cH]->7c%10c6nc7cc(I)c(I)c... 0.000

#20 Ic1cc2nc3c4cccnc4c4nc[cH](->[Ru+2]5678(<-[n]9cccc%10c%11nc%12cc(I)c(I)cc%12nc%11... 0.000

#21 Ic1cc2nc3c4ccc[n]5->[Ru+2]6<-[cH]7cnc(c(c3nc2cc1I)[cH]->67)c45 0.000

#21 [Ru+2]<-[cH]1ccnc2c3ncccc3c3nc4cc(I)c(I)cc4nc3c21 0.000

#21 Ic1cc2nc3c4ccc[n]5->[Ru+2](<-[cH]6ccnc7c8ncccc8c8nc9cc(I)c(I)cc9nc8c76)<-[n]6ccc... 0.000

#21 Ic1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11ccnc%12c%13nc[cH]->6[cH]->7c%13c6nc7c... 0.000

#22 Ic1cc2nc3c4cccnc4c4c(ccc[n]4->[Ru+2]4<-[n]5cccc6c7nc8cc(I)c(I)cc8[n]->4c7c4cccnc... 0.000

#22 [Ru+2]<-[cH]1c(I)c(I)cc2nc3c4cccnc4c4ncccc4c3nc21 0.000

#22 Ic1cc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c(c8)c8nc%10cc(I)c(I)cc%10nc8c8c9nc[cH]-... 0.000

#22 Ic1cc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cnc%12c(c%11)c%11nc%13cc(I)c(I)cc%13n... 0.000

#23 Ic1cc2nc3c4c5nc[cH]6->[Ru+2](<-[cH]46)<-[n](c2cc1I)c3c1cccnc15 0.000

#24 Ic1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2](<-[cH]5c4c3nc2cc1I)<-[n]1c2cc(I)c(I)cc2nc2c3c... 0.000

#25 Ic1cc2nc3c4nc2[cH](->[Ru+2]2<-[cH]5cnc(c6ncccc64)c3[cH]->25)c1I 0.000

#26 Ic1cc2nc3c(nc2cc1I)c1c2nc[cH]4->[Ru+2](<-[cH]5ccnc2c35)<-[cH]14 0.000

#27 Ic1cc2nc3c4c[cH]5->[Ru+2]6<-[cH]7cnc(c4nc5)c(c3nc2cc1I)[cH]->67 0.000

#28 Ic1cc2nc3c4cccnc4c4nc[cH]5->[Ru+2](<-[cH]6c(I)c(I)cc7nc8c9cccnc9c9ncccc9c8nc76)<... 0.000

#29 [Ru+2]<-[cH]1c(I)c(I)cc2nc3c4cccnc4c4ncccc4c3nc21 0.000

Sequential multi-lig (v2) — 315 candidates

Pred: {"N": 16}