Compare #248 — BiometalDB

{"N": 6}

Ground Truth

0.833

Single-lig

0.375

Sequential

-0.458

Δ Sequential

Single-ligand (v1) — 366 candidates

Pred: {"N": 5}

#2 c1cnc2c(c1)c1c(c3cccnc32)[n]2->[Ru+2]34(<-[n]5cccc6c5c5ncccc5c5c6[n]->3c3ccccc3[... 0.177

#2 c1ccc2nc3c4ccc[n]5->[Ru+2]<-[n]6cccc(c3nc2c1)c6c45 0.990

#2 c1ccc2nc3c4ccc[n]5->[Ru+2]678(<-[n]9cccc(c3nc2c1)c9c45)<-[n]1cccc2c1c1c(ccc[n]->... 0.350

#2 c1ccc2nc3c4ccc[n]5->[Ru+2]6789(<-[n]%10cccc%11ccc%12ccc[n]->6c%12c%11%10)(<-[n]6... 0.300

#3 c1cnc2c(c1)c1c(c3cccnc32)[n]2->[Ru+2]3(<-[n]4cccc5ccc6ccc[n]->3c6c54)<-[n]1c1ccc... 0.128

#3 c1cnc2c(c1)c1c(c3cccnc32)[n]2->[Ru+2]<-[n]1c1ccccc12 0.500

#3 c1ccc2nc3c4ccc[n]5->[Ru+2]678(<-[n]9cccc(c3nc2c1)c9c45)[CH]1c2nc3c4cccnc4c4ncccc... 0.220

#3 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3456(<-[n]7cccc8c9nc%10ccccc%10nc9c9ccc[n]->3c9c87... 0.250

#4 c1ccc2nc3c4ccc[n](->[Ru+2]567<-[n]8cccc9c8c8c(ccc[n]->58)c5c9[n]->6c6ccccc6[n]->... 0.073

#4 c1ccc2c(c1)[n]1->[Ru+2]34<-[n]5cccc6c5c5c(ccc[n]->35)c(c61)[n]->42 0.210

#4 c1ccc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc(c3nc2c1)c7c45)<-[n]1c2ccccc2[n]->6c2c3ccc... 0.170

#4 C1=Nc2c(ccc3cccnc23)[CH]2[CH]1[Ru+2]21345(<-[n]2cccc6c7nc8ccccc8nc7c7ccc[n]->1c7... 0.140

#5 [Ru+2]<-[n]1cccc2c3nc4ccccc4nc3c3cccnc3c21 0.030

#5 [Ru+2]<-[n]1cccc2c3nc4ccccc4nc3c3cccnc3c21 0.040

#5 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc9c8c8ncccc8c8c9[n]->6c6ccccc6[n]->78)<-[n... 0.130

#5 c1ccc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11c%12cccnc%12c%12c(ccc[n]->6%12)[cH]->... 0.030

#6 c1ccc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8c7c7ncccc7c7nc9ccccc9[n]->6c87)<-[n]6cccc... 0.028

#6 c1cnc2c(c1)c1c3c4ccc[n](->[Ru+2]5<-[n]1c1ccccc1[n]->53)c42 0.030

#6 c1ccc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc(c3nc2c1)c7c45)<-[n]1cccc2c3nc4ccccc4nc3c3... 0.130

#6 c1ccc2nc3c4ccc[n]5->[Ru+2]6789(<-[cH]%10c%11cccnc%11c%11ncccc%11[cH]->6%10)(<-[n... 0.020

#7 c1ccc2nc3c4ccc[n](->[Ru+2]56<-[n]7cccc8c7c7ncccc7c7c8[n]->5c5ccccc5[n]->67)c4c4n... 0.022

#7 [Ru+2]<-[n]1c2ccccc2nc2c3cccnc3c3ncccc3c21 0.020

#7 C1=Nc2c(c3nc4ccccc4nc3c3cccnc23)[CH]2[CH]1[Ru+2]21<-[n]2cccc3c4nc5ccccc5nc4c4ccc... 0.130

#7 c1ccc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cnc%12c(ccc%13ccc[n]->6c%13%12)[cH]->... 0.010

#8 c1ccc2c(c1)nc1c3cccnc3c3c4ccc[n]3->[Ru+2]3(<-[n]5cccc6ccc7ccc[n]->3c7c65)<-[n]2c... 0.021

#8 c1ccc2c(c1)nc1c3ccc[n]4->[Ru+2]5<-[n]6cccc(c6c34)c1[n]->52 0.010

#8 c1ccc2nc3c4ccc[n](->[Ru+2]5<-[n]6cccc7c8nc9ccccc9nc8c8ccc[n]->5c8c76)c4c4ncccc4c... 0.060

#8 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2]3456(<-[cH]12)(<-[n]1cccc2c7nc8ccccc8nc7c7ccc[n]... 0.000

#9 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]34(<-[n]5cccc6c5c5ncccc5c5nc7ccccc7[n]->3c65)<-[n]... 0.014

#9 c1ccc2c(c1)nc1c3cccnc3c3c4ccc[n]3->[Ru+2]<-[n]2c41 0.010

#9 C1=C[CH]2[CH](c3nc4c5cccnc5c5ncccc5c4nc31)[Ru+2]21<-[n]2cccc3c4nc5ccccc5nc4c4ccc... 0.030

#9 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1234(<-[n]5cccc6c7nc8ccccc8nc7c7ccc[n]->1c7c65)... 0.000

#10 c1ccc2c(c1)nc1c3cccnc3c3c4ccc[n]3->[Ru+2]3(<-[n]5cccc6c5c5ncccc5c5nc7ccccc7[n]->... 0.005

#10 c1ccc2c(c1)nc1c3ccc[n]4->[Ru+2]<-[n]2c1c1cccnc1c34 0.000

#10 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[n]8cccc(c3nc2c1)c8c45)<-[n]1cccc2c3nc4ccccc4[n]-... 0.030

#10 c1cnc2c(c1)c[cH](->[Ru+2]1345(<-[n]6cccc7c8nc9ccccc9nc8c8ccc[n]->1c8c76)<-[n]1cc... 0.000

#11 c1ccc2c(c1)nc1c3ccc[n]4->[Ru+2]56(<-[n]7cccc8c9nc%10ccccc%10[n]->5c9c5ccc[n]->6c... 0.003

#11 C1=C[CH]2[Ru+2][CH]2c2nc3c4cccnc4c4ncccc4c3nc21 0.000

#11 c1ccc2nc3c4ccc[n]5->[Ru+2](<-[n]6cccc(c3nc2c1)c6c45)<-[n]1c2ccccc2nc2c3cccnc3c3n... 0.020

#11 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3456(<-[n]7cccc8c9nc%10ccccc%10nc9c9ccc[n]->3c9c87)... 0.000

#12 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]34(<-[n]5cccc6c5c5ncccc5c5nc7ccccc7[n]->3c65)<-[n]... 0.001

#12 C1=Nc2c(c3nc4ccccc4nc3c3cccnc23)[CH]2[Ru+2][CH]12 0.000

#12 c1ccc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8c7c7ncccc7c7nc9ccccc9[n]->6c87)<-[n]6cccc... 0.010

#12 c1ccc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cc%12c(nc[cH]->6[cH]->7%12)c6ncccc6%1... 0.000

#13 c1ccc2c(c1)nc1c3cccnc3c3ncccc3c1[n]2->[Ru+2]<-[n]1c2ccccc2nc2c3cccnc3c3ncccc3c21 0.001

#13 c1ccc2nc3c(nc2c1)c1ccc[n]2->[Ru+2]4<-[cH]5cnc(c3[cH]->45)c12 0.000

#13 c1ccc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8c9nc%10ccccc%10[n]->6c9c6cccnc6c87)<-[n]6... 0.000

#13 c1ccc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cnc%12c%13ncccc%13[cH]->6[cH]->7c%12c... 0.000

#14 c1cnc2c(c1)ccc1ccc[n](->[Ru+2](<-[n]3cccc4c5nc6ccccc6nc5c5cccnc5c43)<-[n]3cccc4c... 0.000

#14 c1cnc2c(c1)c1nc3c4cc[cH]5->[Ru+2](<-[cH]35)<-[n]3cccc(c1n4)c23 0.000

#14 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c(c%10nc%11ccccc%11nc%10c%10ccc[n]->6c%1... 0.000

#14 c1ccc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11ccnc%12c%13nc[cH]->6[cH]->7c%13ccc%12... 0.000

#15 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]<-[cH]4c3nc1c1cccnc12 0.000

#15 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]5<-[cH]4c3nc1c1ccc[n]->5c12 0.000

#15 c1ccc2nc3c4ccc[n]5->[Ru+2]678(<-[cH]9c%10nc%11c%12cccnc%12c%12ncccc%12c%11nc%10[... 0.000

#15 c1ccc2nc3c4ccc[n]5->[Ru+2]6789%10(<-[cH]%11cnc%12c(ccc%13c%12nc[cH]->6[cH]->7%13... 0.000

#16 c1ccc2c(c1)nc1c3cccnc3c3nc[cH]4->[Ru+2]5<-[cH]4c3c1[n]->52 0.000

#16 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]<-[cH]4c3nc1c1cccnc12 0.000

#16 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccc9nc%10c%11ccc[n]->6c%11c6ncccc6c%10nc9[cH... 0.000

#17 c1cnc2c(c1)ccc1ccc[n](->[Ru+2](<-[n]3c4ccccc4nc4c5cccnc5c5ncccc5c43)<-[n]3c4cccc... 0.000

#17 c1ccc2c(c1)nc1c3cccnc3c3nc[cH]4->[Ru+2]5<-[cH]4c3c1[n]->52 0.000

#17 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccc9nc%10c%11cccnc%11c%11c(ccc[n]->6%11)c%10... 0.000

#18 c1ccc2nc3c4ccc[n](->[Ru+2]5<-[cH]6cc7nc8c9cccnc9c9ncccc9c8nc7c[cH]->56)c4c4ncccc... 0.000

#18 c1ccc2nc3c(nc2c1)c1cccnc1c1nc[cH]2->[Ru+2]<-[cH]2c13 0.000

#18 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c%10ncccc%10c%10nc%11ccccc%11[n]->6c%10c... 0.000

#19 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]<-[cH]4cc3nc1c1cccnc12 0.000

#19 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]5<-[cH]4cc3nc1c1ccc[n]->5c12 0.000

#19 c1ccc2nc3c4ccc[n]5->[Ru+]67(<-[cH]8cc9nc%10c%11cccnc%11c%11ncccc%11c%10nc9[cH]->... 0.000

#20 [Ru+2]<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

#20 c1cnc2c(c1)c1nc3c4cc[cH]5->[Ru+2](<-[cH]35)<-[n]4c1c1cccnc12 0.000

#20 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c%10ncccc%10c%10c(nc%11ccccc%11[n]->6%10... 0.000

#21 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]5<-[cH]6ccnc2c6c1nc3[cH]->54 0.000

#21 c1ccc2c(c1)nc1c3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n]2c1c1cccnc14 0.000

#21 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccc9c(nc%10c%11cccnc%11c%11ncccc%11c%10[n]->... 0.000

#22 c1cnc2c(c1)c1nc3c4cc[cH]5->[Ru+2](<-[cH]6ccnc2c6c1n4)<-[cH]35 0.000

#22 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]<-[cH]4cc3nc1c1cccnc12 0.000

#22 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cc9nc%10c%11cccnc%11c%11c(ccc[n]->6%11)c%10n... 0.000

#23 c1cnc2c(c1)c1nc3ccc[cH]4->[Ru+2]5<-[cH]6cnc2c(c1nc34)[cH]->56 0.000

#23 c1cnc2c(c1)c1nc3c[cH]4->[Ru+]5<-[cH](c3nc1c1cccnc12)[cH]->54 0.000

#23 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cc9nc%10c%11cccnc%11c%11ncccc%11c%10[n]->6c9... 0.000

#24 c1cnc2c(c1)c1nc3ccc[cH](->[Ru+2]4<-[cH]5c6cccnc6c6ncccc6[cH]->45)c3nc1c1cccnc12 0.000

#24 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]5<-[cH]4cc3[n]->5c1c1cccnc12 0.000

#24 c1ccc2nc3c4ccc[n]5->[Ru+2]6(<-[cH]7cnc8c9ncccc9c9nc%10ccccc%10nc9c8[cH]->67)<-[n... 0.000

#25 c1ccc2nc3c(nc2c1)c1c[cH]2->[Ru+2]4<-[cH]5cnc(c1nc2)c3[cH]->45 0.000

#25 c1cnc2c(c1)c1nc3c(nc1c1cccnc12)[CH]1[CH]2[CH]4[CH]3[Ru+2]142 0.000

#25 c1ccc2nc3c4ccc[n]5->[Ru+2]6(<-[cH]7ccc8nc9c%10cccnc%10c%10ncccc%10c9nc8[cH]->67)... 0.000

#26 c1ccc2nc3c4c[cH](->[Ru+2]5<-[cH]6c7cccnc7c7ncccc7[cH]->56)cnc4c4ncccc4c3nc2c1 0.000

#26 c1cnc2c(c1)c1nc3c(nc1c1cccnc12)[cH]1->[Ru+2]24<-[cH]3[cH]->2[cH]->41 0.000

#26 c1ccc2nc3c4ccc[n]5->[Ru+2]6(<-[cH]7cc8nc9c%10cccnc%10c%10ncccc%10c9nc8c[cH]->67)... 0.000

#27 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3cnc4c5ncccc5c5nc6ccccc6nc5c4[cH]->13)c1cccnc21 0.000

#27 c1ccc2nc3c(nc2c1)c1c2ncc[cH]1->[Ru+2]1<-[cH]4cnc2c3[cH]->14 0.000

#27 c1ccc2nc3c4c[cH](->[Ru+2]5<-[n]6cccc7c8nc9ccccc9nc8c8ccc[n]->5c8c76)cnc4c4ncccc4... 0.000

#28 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2](<-[cH]3cccc4nc5c6cccnc6c6ncccc6c5nc43)<-[cH]12 0.000

#28 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]5<-[cH]6ccnc2c6c1nc3[cH]->54 0.000

#28 c1ccc2nc3c4ccc[n]5->[Ru+2](<-[cH]6cccc7nc8c9cccnc9c9ncccc9c8nc76)<-[n]6cccc(c3nc... 0.000

#29 c1ccc2nc3c(nc2c1)c1cccnc1c1ncc[cH](->[Ru+2]2<-[cH]4ccc5nc6c7cccnc7c7ncccc7c6nc5[... 0.000

#29 c1cnc2c(c1)c1nc3c4cc[cH]5->[Ru+2](<-[cH]6ccnc2c6c1n4)<-[cH]35 0.000

#29 c1ccc2nc3c4ccc[n]5->[Ru+2](<-[cH]6ccnc7c8ncccc8c8nc9ccccc9nc8c76)<-[n]6cccc(c3nc... 0.000

#30 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2](<-[cH]3ccnc4c5ncccc5c5nc6ccccc6nc5c43)<-[cH]12 0.000

#30 c1cnc2c(c1)c1nc3ccc[cH]4->[Ru+2]5<-[cH]6cnc2c(c1nc34)[cH]->56 0.000

#30 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccnc9c%10nc[cH]->6[cH]->7c%10c6nc7ccccc7nc6c... 0.000

#31 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4ccc5nc6c7cccnc7c7ncccc7c6nc5[cH]->34)cnc12 0.000

#31 c1cnc2c(c1)c1nc3c4ccc[cH]3->[Ru+2]3<-[cH]5cnc2c(c1n4)[cH]->35 0.000

#31 c1ccc2nc3c4ccc[n]5->[Ru+2](<-[cH]6ccc7nc8c9cccnc9c9ncccc9c8nc7c6)<-[n]6cccc(c3nc... 0.000

#32 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]5<-[cH]6cnc2c(c6)c1nc3[cH]->54 0.000

#32 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cccc9nc%10c%11cccnc%11c%11nc[cH]->6[cH]->7c%... 0.000

#33 c1cnc2c(c1)c1nc3c4cc[cH]5->[Ru+2](<-[cH]6cnc2c(c6)c1n4)<-[cH]35 0.000

#33 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cccc9nc%10c(nc98)c8cccnc8c8nc[cH]->6[cH]->7c... 0.000

#34 c1ccc2nc3c(nc2c1)c1c[cH]2->[Ru+2]4<-[cH]5cnc(c1nc2)c3[cH]->45 0.000

#34 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccnc9c%10ncccc%10c%10nc%11cc[cH]->6[cH]->7c%... 0.000

#35 [Ru+2]<-[cH]1cnc2c(c1)c1nc3ccccc3nc1c1cccnc12 0.000

#35 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccnc9c%10ncccc%10c%10nc%11c(cc[cH]->6[cH]->7... 0.000

#36 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]5<-[cH]6cnc2c(c1nc3cc4)[cH]->56 0.000

#36 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccnc9c%10ncccc%10c%10nc%11c[cH]->6[cH]->7cc%... 0.000

#37 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]5<-[cH]6cnc2c(c1nc3c4)[cH]->56 0.000

#37 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c(c8)c8nc%10cc[cH]->6[cH]->7c%10nc8c6ccc... 0.000

#38 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]5<-[cH]6ccnc2c6c1nc3c[cH]->54 0.000

#38 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c(c8)c8nc%10c(cc[cH]->6[cH]->7%10)nc8c6c... 0.000

#39 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]5<-[cH]6cnc2c(c6)c1nc3c[cH]->54 0.000

#39 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c(c8)c8nc%10ccccc%10nc8c8c9nc[cH]->6[cH]... 0.000

#40 [Ru+2]<-[cH]1ccnc2c3ncccc3c3nc4ccccc4nc3c21 0.000

#40 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccc9nc%10c(nc9c8)c8cccnc8c8nc[cH]->6[cH]->7c... 0.000

#41 [Ru+2]<-[cH]1ccc2nc3c4cccnc4c4ncccc4c3nc2c1 0.000

#41 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8ccc9nc%10c%11cccnc%11c%11nc[cH]->6[cH]->7c%1... 0.000

#42 [Ru+2]<-[cH]1cccc2nc3c4cccnc4c4ncccc4c3nc21 0.000

#42 c1ccc2nc3c4ccc[n]5->[Ru+2]67(<-[cH]8cnc9c(c8)c8nc%10c[cH]->6[cH]->7cc%10nc8c6ccc... 0.000

Sequential multi-lig (v2) — 366 candidates

Pred: {"N": 16}