Compare #146 — BiometalDB

{"N": 8}

Ground Truth

0.500

Single-lig

0.615

Sequential

+0.115

Δ Sequential

Single-ligand (v1) — 328 candidates

Pred: {"N": 2}

#2 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]<-[n]1c2c34 0.594

#2 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]<-[n]1c2c34 0.980

#2 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[n]1c2c34)<-[n]1c(C)ccc2ccc3ccc(C)[n]->5c3c21 0.970

#2 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[n]8cccc9c%10[nH]c(/C=C/c%11ccc(F)cc%11)[n]->... 0.800

#3 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]4(<-[n]5c(/C=C/c6ccc(F)cc6)[nH]c6c7cccnc7c7ncccc7c6... 0.376

#3 Cc1ccc2ccc3ccc(C)[n](->[Ru+2])c3c2n1 0.010

#3 Cc1ccc2ccc3cc[c]4(C)->[Ru+2]5(<-[n]6c(C)ccc7ccc8ccc(C)[n]->5c8c76)<-[n]4c3c2n1 0.090

#3 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]56(<-[n]7cccc8c9[nH]c(/C=C/c%10ccc(F)cc%10)[n]->5c9... 0.640

#4 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[n]1c2c34)<-[n]1c(C)ccc2ccc3ccc(C)[n]->5c3c21 0.355

#4 Cc1ccc2c(n1)c1c3ccc(C)[n]1->[Ru+2]1<-[cH]2[cH]->13 0.000

#4 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]4<-[n]5c(C)ccc6ccc7ccc(C)[n]->4c7c65)c3c2n1 0.080

#4 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]56(<-[n]7cccc8c7c7ncccc7c7[nH]c(/C=C/c9ccc(F)cc9)[n... 0.640

#5 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[n]6cccc7c8nc(/C=C/c9ccc(F)cc9)[nH]c8c8ccc[n]->... 0.101

#5 Cc1ccc2c(n1)c1nc(C)ccc1[cH]1->[Ru+2]<-[cH]21 0.000

#5 Cc1ccc2c(n1)c1c3ccc(C)[n]1->[Ru+2]14(<-[cH]2[cH]->13)<-[n]1c(C)ccc2ccc3ccc(C)[n]... 0.010

#5 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[n]8c([CH]5[CH]6c5ccc(F)cc5)[nH]c5c6cccnc6c6n... 0.620

#6 Fc1ccc(/C=C/c2nc3c4cccnc4c4c(ccc[n]4->[Ru+2])c3[nH]2)cc1 0.017

#6 Cc1ccc2ccc3c(nc(C)[cH]4->[Ru+2]<-[cH]34)c2n1 0.000

#6 Cc1nc2c3ccc4ccc(C)[n](->[Ru+2]56(<-[cH]1[cH]->53)<-[n]1c(C)ccc3ccc5ccc(C)[n]->6c... 0.000

#6 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[n]6c(/C=C/c7ccc(F)cc7)[nH]c7c8cccnc8c8ncccc8c7... 0.600

#7 Fc1ccc(/C=C/c2[nH]c3c4cccnc4c4c5ccc[n]4->[Ru+2]<-[n]2c53)cc1 0.016

#7 Cc1nc2c3ccc4ccc(C)[n](->[Ru+2]5<-[cH]1[cH]->53)c42 0.000

#7 Cc1ccc2c(n1)c1nc(C)ccc1[cH]1->[Ru+2]3(<-[cH]21)<-[n]1c(C)ccc2ccc4ccc(C)[n]->3c4c... 0.000

#7 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]56(<-[n]7cccc8c9nc(/C=C/c%10ccc(F)cc%10)[nH]c9c9ccc... 0.540

#8 Fc1ccc([CH]2[Ru+2][CH]2c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 0.004

#8 Cc1ccc2ccc3cc[c]4(C)->[Ru+2]<-[n]4c3c2n1 0.000

#8 Cc1ccc2ccc3c(nc(C)[cH]4->[Ru+2]5(<-[cH]34)<-[n]3c(C)ccc4ccc6ccc(C)[n]->5c6c43)c2... 0.000

#8 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8c(F)ccc(/C=C/c9[nH]c%10c%11cccnc%11c%11n... 0.540

#9 Cc1ccc2c(n1)c1c3ccc(C)[n]1->[Ru+2]1<-[cH]2[cH]->13 0.001

#9 Cc1ccc2c(n1)c1nc(C)[cH]3->[Ru+2]4<-[cH]2cc1[cH]->43 0.000

#9 Cc1ccc2c(n1)c1nc(C)[cH]3->[Ru+2]45(<-[cH]2cc1[cH]->43)<-[n]1c(C)ccc2ccc3ccc(C)[n... 0.000

#9 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8cnc9c%10ncccc%10c%10[nH]c(/C=C/c%11ccc(F... 0.440

#10 Fc1ccc(/C=C/c2nc3c([nH]2)c2c(c4ncccc43)N=C[CH]3[Ru+2][CH]23)cc1 0.000

#10 Cc1ccc2c(n1)c1nc(C)[cH]3->[Ru+2]4<-[cH]2[cH]->4c1c3 0.000

#10 Cc1c[cH]2->[Ru+2]34(<-[cH]5c(C)nc6c(n1)c2ccc6[cH]->35)<-[n]1c(C)ccc2ccc3ccc(C)[n... 0.000

#10 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8cnc9c%10ncccc%10c%10c([nH]c(/C=C/c%11ccc... 0.400

#11 Fc1ccc(/C=C/c2[nH]c3c4c5nc[cH]6->[Ru+2](<-[cH]46)<-[n]2c3c2cccnc25)cc1 0.000

#11 Cc1c[cH]2->[Ru+2]3<-[cH]4c(C)nc5c(n1)c2ccc5[cH]->34 0.000

#11 Cc1ccc2c(n1)c1nc(C)[cH]3->[Ru+2]45(<-[cH]2[cH]->4c1c3)<-[n]1c(C)ccc2ccc3ccc(C)[n... 0.000

#11 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8c(F)ccc(/C=C/c9nc%10c%11cccnc%11c%11c(cc... 0.250

#12 Fc1ccc(/C=C/c2nc3c4c(c5ncccc5c3[nH]2)N=C[CH]2[Ru+2][CH]42)cc1 0.000

#12 Cc1nc2c3ccc4c2nc(C)[cH]2->[Ru+2](<-[cH]1c3)<-[cH]42 0.000

#12 Cc1nc2c3ccc4c2nc(C)[cH]2->[Ru+2]5(<-[cH]1c3)(<-[cH]42)<-[n]1c(C)ccc2ccc3ccc(C)[n... 0.000

#12 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[n]6cccc7c8[nH]c(/C=C/c9ccc(F)cc9)nc8c8cccnc8c7... 0.240

#13 Cc1ccc2ccc3c(nc(C)[cH]4->[Ru+2](<-[cH]34)<-[n]3cccc4c5[nH]c(/C=C/c6ccc(F)cc6)nc5... 0.000

#13 Cc1ccc2c[cH](->[Ru+2])c3ccc(C)nc3c2n1 0.000

#13 Cc1ccc2ccc3c[cH](->[Ru+2]4<-[n]5c(C)ccc6ccc7ccc(C)[n]->4c7c65)c(C)nc3c2n1 0.000

#13 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]56(<-[n]1c2c34)(<-[n]1c(C)ccc2ccc3ccc(C)[n]->5c3c21... 0.220

#14 Fc1ccc(/C=C/c2nc3c([nH]2)c2ccc[n]4->[Ru+2]5<-[cH]6cnc(c3[cH]->56)c24)cc1 0.000

#14 Cc1ccc2ccc3c[cH](->[Ru+2])c(C)nc3c2n1 0.000

#14 Cc1ccc2c[cH](->[Ru+2]3<-[n]4c(C)ccc5ccc6ccc(C)[n]->3c6c54)c3ccc(C)nc3c2n1 0.000

#14 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]56(<-[n]1c2c34)(<-[n]1c(C)ccc2ccc3ccc(C)[n]->5c3c21... 0.220

#15 Fc1ccc(/C=C/c2nc3c4ccc[n]5->[Ru+2]6<-[cH]7cnc(c(c3[nH]2)[cH]->67)c45)cc1 0.000

#15 Cc1ccc2ccc3c(nc(C)c[cH]3->[Ru+2])c2n1 0.000

#15 Cc1ccc2ccc3c(nc(C)c[cH]3->[Ru+2]3<-[n]4c(C)ccc5ccc6ccc(C)[n]->3c6c54)c2n1 0.000

#15 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8c(F)ccc(/C=C/c9nc%10c%11ccc[n]->5c%11c5n... 0.210

#16 Fc1ccc(/C=C/c2nc3c4cccnc4c4nc[cH]5->[Ru+2]<-[cH]5c4c3[nH]2)cc1 0.000

#16 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]56(<-[cH]7c(F)ccc(/C=C/c8nc9c%10cccnc%10c%10ncccc%1... 0.200

#17 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]4<-[cH]5cnc6c7ncccc7c7nc(/C=C/c8ccc(F)cc8)[nH]c7c6[... 0.000

#17 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[n]6cccc7c8nc(/C=C/c9ccc(F)cc9)[nH]c8c8cccnc8c7... 0.140

#18 Cc1ccc2ccc3c(nc(C)c[cH]3->[Ru+2]3<-[cH]4c5ccc(C)nc5c5nc(C)ccc5[cH]->34)c2n1 0.000

#18 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]56(<-[n]1c2c34)(<-[n]1c(C)ccc2ccc3ccc(C)[n]->5c3c21... 0.140

#19 Cc1ccc2c[cH](->[Ru+2]3<-[cH]4c(C)nc5c6nc(C)ccc6ccc5[cH]->34)c3ccc(C)nc3c2n1 0.000

#19 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8cnc9c(c%10[nH]c(/C=C/c%11ccc(F)cc%11)nc%... 0.080

#20 Cc1nc2c3ccc4c2nc(C)[cH]2->[Ru+2](<-[cH]1c3)<-[cH]42 0.000

#20 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8cnc9c(c%10nc(/C=C/c%11ccc(F)cc%11)[nH]c%... 0.070

#21 Cc1ccc2ccc3c[cH](->[Ru+2])c(C)nc3c2n1 0.000

#21 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]56(<-[cH]7cnc8c9ncccc9c9nc(/C=C/c%10ccc(F)cc%10)[nH... 0.070

#22 Cc1ccc2ccc3c(nc(C)c[cH]3->[Ru+2]3<-[cH]4c(C)nc5c6nc(C)ccc6ccc5[cH]->34)c2n1 0.000

#22 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8ccnc9c%10ncccc%10c%10nc(/C=C/c%11ccc(F)[... 0.020

#23 Fc1ccc(/C=C/c2nc3c([nH]2)c2c4nc[cH]5->[Ru+2](<-[cH]6ccnc4c36)<-[cH]25)cc1 0.000

#23 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]56(<-[cH]7cnc8c9ncccc9c9[nH]c(/C=C/c%10ccc(F)cc%10)... 0.010

#24 Fc1ccc2/C=C/c3nc4c5cccnc5c5nc[cH]6->[Ru+2](<-[cH]2c1)<-[cH]6c5c4[nH]3 0.000

#24 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8ccnc9c%10ncccc%10c%10[nH]c(/C=C/c%11ccc(... 0.010

#25 Cc1ccc2ccc3c(nc(C)c[cH]3->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(/C=C/c7ccc(F)cc7)[nH]c6... 0.000

#25 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8cc(F)ccc8/C=C/c8nc9c%10cccnc%10c%10nc[cH... 0.000

#26 Fc1ccc2/C=C/c3nc4c5c[cH](->[Ru+2]6<-[cH]1[cH]->62)cnc5c1ncccc1c4[nH]3 0.000

#26 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8cc(/C=C/c9nc%10c%11cccnc%11c%11nc[cH]->5... 0.000

#27 Cc1ccc2ccc3c(nc(C)[cH]4->[Ru+2](<-[cH]5ccnc6c7ncccc7c7[nH]c(/C=C/c8ccc(F)cc8)nc7... 0.000

#27 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8cc(F)ccc8/C=C/c8nc9c([nH]8)c8cccnc8c8nc[... 0.000

#28 Cc1ccc2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c(/C=C/c7ccc(F)cc7)nc6c5[cH]->34)... 0.000

#28 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8cc(/C=C/c9nc%10c([nH]9)c9cccnc9c9nc[cH]-... 0.000

#29 Cc1ccc2ccc3c[cH](->[Ru+2]4<-[cH]5cnc6c7ncccc7c7nc(/C=C/c8ccc(F)cc8)[nH]c7c6[cH]-... 0.000

#29 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8ccnc9c%10nc[cH]->5[cH]->6c%10c5[nH]c(/C=... 0.000

#30 Cc1ccc2ccc3c[cH](->[Ru+2]4<-[cH]5c(F)ccc(/C=C/c6nc7c8cccnc8c8ncccc8c7[nH]6)[cH]-... 0.000

#30 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8cnc9c(c8)c8[nH]c(/C=C/c%10ccc(F)[cH]->5[... 0.000

#31 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8ccnc9c%10nc[cH]->5[cH]->6c%10c5nc(/C=C/c... 0.000

#32 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8cnc9c(c8)c8nc(/C=C/c%10ccc(F)[cH]->5[cH]... 0.000

#33 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[cH]6cc(F)ccc6/C=C/c6nc7c8cccnc8c8ncccc8c7[nH]6... 0.000

#34 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8cnc9c(c8)c8nc(/C=C/c%10ccc(F)cc%10)[nH]c... 0.000

#35 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]567(<-[cH]8cnc9c(c8)c8[nH]c(/C=C/c%10ccc(F)cc%10)nc... 0.000

#36 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[cH]6cc(/C=C/c7nc8c9cccnc9c9ncccc9c8[nH]7)ccc6F... 0.000

#37 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[cH]6ccnc7c8ncccc8c8nc(/C=C/c9ccc(F)cc9)[nH]c8c... 0.000

#38 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[cH]6ccnc7c8ncccc8c8[nH]c(/C=C/c9ccc(F)cc9)nc8c... 0.000

#39 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[cH]6cnc7c(c6)c6nc(/C=C/c8ccc(F)cc8)[nH]c6c6ccc... 0.000

#40 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[cH]6cnc7c(c6)c6[nH]c(/C=C/c8ccc(F)cc8)nc6c6ccc... 0.000

Sequential multi-lig (v2) — 328 candidates

Pred: {"N": 13}