Compare #145 — BiometalDB

{"N": 8}

Ground Truth

0.500

Single-lig

0.000

Sequential

-0.500

Δ Sequential

Single-ligand (v1) — 297 candidates

Pred: {"N": 2}

#2 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]<-[n]1c2c34 0.524

#2 C(=C/c1ccco1)\c1nc2c3ccc[n]4->[Ru+2]<-[n]5cccc(c2[nH]1)c5c34 0.870

#2 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[n]6cccc7c8nc(/C=C/c9ccco9)[nH]c8c8ccc[n]->5c8c... 0.220

#3 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]4(<-[n]5c(/C=C/c6ccco6)[nH]c6c7cccnc7c7ncccc7c65)<-... 0.410

#3 c1coc([CH]2[CH]3c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2]23)c1 0.140

#3 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]4<-[n]5cccc6c7nc(/C=C/c8ccco8)[nH]c7c7ccc[n]->4c7c6... 0.000

#4 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[n]1c2c34)<-[n]1c(C)ccc2ccc3ccc(C)[n]->5c3c21 0.305

#4 [Ru+2]<-[n]1c(/C=C/c2ccco2)[nH]c2c3cccnc3c3ncccc3c21 0.070

#4 Cc1ccc2ccc3cc[c]4(C)->[Ru+2]5(<-[n]6cccc7c8nc(/C=C/c9ccco9)[nH]c8c8ccc[n]->5c8c7... 0.000

#5 Cc1ccc2ccc3ccc(C)[n]4->[Ru+2]5(<-[n]6cccc7c6c6ncccc6c6[nH]c(/C=C/c8ccco8)[n]->5c... 0.157

#5 C(=C/c1[nH]c2c3ccc[n]4->[Ru+2]5<-[n]6cccc(c6c34)c2[n]->51)\c1ccco1 0.040

#5 Cc1ccc2c(n1)c1c3ccc(C)[n]1->[Ru+2]14(<-[cH]2[cH]->13)<-[n]1cccc2c3nc(/C=C/c5ccco... 0.000

#6 c1coc([CH]2[CH]3c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2]23)c1 0.086

#6 [Ru+2]<-[n]1cccc2c3[nH]c(/C=C/c4ccco4)nc3c3cccnc3c21 0.030

#6 Cc1nc2c3ccc4ccc(C)[n](->[Ru+2]56(<-[cH]1[cH]->53)<-[n]1cccc3c5nc(/C=C/c7ccco7)[n... 0.000

#7 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]<-[n]4c(/C=C/c5ccco5)[nH]c5c6cccnc6c6ncccc6c54)c3c2... 0.011

#7 C(=C/c1[nH]c2c3ccc[n]4->[Ru+2]<-[n]1c2c1cccnc1c34)\c1ccco1 0.030

#7 Cc1ccc2c(n1)c1nc(C)ccc1[cH]1->[Ru+2]3(<-[cH]21)<-[n]1cccc2c4nc(/C=C/c5ccco5)[nH]... 0.000

#8 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]<-[n]4cccc5c6nc(/C=C/c7ccco7)[nH]c6c6cccnc6c54)c3c2... 0.001

#8 C(=C/c1[nH]c2c3cccnc3c3c4ccc[n]3->[Ru+2]<-[n]1c42)\c1ccco1 0.030

#8 Cc1ccc2ccc3c(nc(C)[cH]4->[Ru+2]5(<-[cH]34)<-[n]3cccc4c6nc(/C=C/c7ccco7)[nH]c6c6c... 0.000

#9 Cc1ccc2c(n1)c1nc(C)ccc1[cH]1->[Ru+2](<-[cH]21)<-[n]1cccc2c3[nH]c(/C=C/c4ccco4)nc... 0.000

#9 c1coc([CH]2[Ru+2][CH]2c2nc3c4cccnc4c4ncccc4c3[nH]2)c1 0.020

#9 Cc1c[cH]2->[Ru+2]34(<-[cH]5c(C)nc6c(n1)c2ccc6[cH]->35)<-[n]1cccc2c3nc(/C=C/c5ccc... 0.000

#10 Cc1ccc2ccc3ccc(C)[n](->[Ru+2](<-[n]4cccc5c6nc(/C=C/c7ccco7)[nH]c6c6cccnc6c54)<-[... 0.000

#10 [Ru+2]<-[n]1cccc2c3nc(/C=C/c4ccco4)[nH]c3c3cccnc3c21 0.010

#10 Cc1ccc2c(n1)c1nc(C)[cH]3->[Ru+2]45(<-[cH]2cc1[cH]->43)<-[n]1cccc2c3nc(/C=C/c4ccc... 0.000

#11 [Ru+2]<-[o]1cccc1/C=C/c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#11 C1=Nc2c(c3[nH]c(/C=C/c4ccco4)nc3c3cccnc23)[CH]2[Ru+2][CH]12 0.000

#11 Cc1ccc2c(n1)c1nc(C)[cH]3->[Ru+2]45(<-[cH]2[cH]->4c1c3)<-[n]1cccc2c3nc(/C=C/c4ccc... 0.000

#12 C(=C\c1oc[cH]2->[Ru+2]<-[cH]12)/c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#12 C1=Nc2c(c3nc(/C=C/c4ccco4)[nH]c3c3cccnc23)[CH]2[Ru+2][CH]12 0.000

#12 Cc1ccc2c[cH](->[Ru+2]3<-[n]4cccc5c6nc(/C=C/c7ccco7)[nH]c6c6ccc[n]->3c6c54)c3ccc(... 0.000

#13 Cc1ccc2ccc3ccc(C)[n](->[Ru+2]4<-[cH]5cnc6c7ncccc7c7[nH]c(/C=C/c8ccco8)nc7c6[cH]-... 0.000

#13 C(=C/c1[nH]c2c3cccnc3c3nc[cH]4->[Ru+2]5<-[cH]4c3c2[n]->51)\c1ccco1 0.000

#13 Cc1ccc2ccc3c[cH](->[Ru+2]4<-[n]5cccc6c7nc(/C=C/c8ccco8)[nH]c7c7ccc[n]->4c7c65)c(... 0.000

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

#14 C(=C/c1[nH]c2c3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n]1c2c1cccnc14)\c1ccco1 0.000

#14 Cc1nc2c3ccc4c2nc(C)[cH]2->[Ru+2]5(<-[cH]1c3)(<-[cH]42)<-[n]1cccc2c3nc(/C=C/c4ccc... 0.000

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

#15 [Ru+2]<-[o]1cccc1/C=C/c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#15 Cc1ccc2ccc3c(nc(C)c[cH]3->[Ru+2]3<-[n]4cccc5c6nc(/C=C/c7ccco7)[nH]c6c6ccc[n]->3c... 0.000

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

#16 C(=C/c1ccco1)\c1nc2c3ccc[n]4->[Ru+2]5<-[cH]6cnc(c(c2[nH]1)[cH]->56)c34 0.000

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

#17 C1=C/c2[nH]c3c4cccnc4c4ncccc4c3[n]2->[Ru+2]2<-[cH]3coc/1[cH]->23 0.000

#18 Cc1ccc2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc(/C=C/c7ccco7)[nH]c6c5[cH]->34)c3cc... 0.000

#18 C(=C/c1ccco1)\c1nc2c([nH]1)c1ccc[n]3->[Ru+2]4<-[cH]5cnc(c2[cH]->45)c13 0.000

#19 C1=C/c2occ[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc/1[nH]c5c4[cH]->23 0.000

#19 C(=C/c1ccco1)\c1nc2c3cccnc3c3nc[cH]4->[Ru+2]<-[cH]4c3c2[nH]1 0.000

#20 C1=C/c2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc/1[nH]c6c5[cH]->34)co2 0.000

#20 C1=C/c2oc[cH]3->[Ru+2](<-[cH]23)<-[n]2cccc3c4[nH]c/1nc4c1cccnc1c32 0.000

#21 [Ru+2]<-[cH]1cnc2c(c1)c1nc(/C=C/c3ccco3)[nH]c1c1cccnc12 0.000

#21 C(=C/c1ccco1)\c1nc2c([nH]1)c1cccnc1c1nc[cH]3->[Ru+2]<-[cH]3c12 0.000

#22 Cc1ccc2ccc3c(nc(C)[cH]4->[Ru+2](<-[cH]5ccoc5/C=C/c5nc6c7cccnc7c7ncccc7c6[nH]5)<-... 0.000

#22 C(=C/c1oc[cH]2->[Ru+2]<-[cH]12)\c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#23 Cc1ccc2ccc3c(nc(C)[cH]4->[Ru+2](<-[cH]5coc(/C=C/c6nc7c8cccnc8c8ncccc8c7[nH]6)c5)... 0.000

#23 C1=C/c2oc[cH]3->[Ru+2](<-[cH]23)<-[n]2cccc3c4nc/1[nH]c4c1cccnc1c32 0.000

#24 C1=C/c2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c/1nc6c5[cH]->34)co2 0.000

#24 C(=C/c1ccco1)\c1nc2c([nH]1)c1c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c25)<-[cH]14 0.000

#25 C1=C/c2oc[cH]3->[Ru+2](<-[cH]4cnc5c(c4)c4[nH]c/1nc4c1cccnc15)<-[cH]23 0.000

#25 C(=C/c1ccco1)\c1nc2c3c[cH]4->[Ru+2]5<-[cH]6cnc(c3nc4)c(c2[nH]1)[cH]->56 0.000

#26 C1=C/c2oc[cH]3->[Ru+2](<-[cH]4cnc5c(c4)c4nc/1[nH]c4c1cccnc15)<-[cH]23 0.000

#26 C1=C/c2occ[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc/1[nH]c5c4[cH]->23 0.000

#27 [Ru+2]<-[cH]1ccnc2c3ncccc3c3nc(/C=C/c4ccco4)[nH]c3c21 0.000

#27 C1=C/c2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nc/1[nH]c6c5[cH]->34)co2 0.000

#28 Cc1ccc2ccc3c(nc(C)c[cH]3->[Ru+2]3<-[cH]4coc(/C=C/c5nc6c7cccnc7c7ncccc7c6[nH]5)[c... 0.000

#28 C(=C/c1ccco1)\c1nc2c([nH]1)c1c3ncc[cH]1->[Ru+2]1<-[cH]4cnc3c2[cH]->14 0.000

#29 C1=C/c2oc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c6nc/1[nH]c6c54)<-[cH]23 0.000

#30 [Ru+2]<-[cH]1cnc2c(c1)c1nc(/C=C/c3ccco3)[nH]c1c1cccnc12 0.000

#31 C(=C/c1ccco1)\c1nc2c([nH]1)c1c[cH]3->[Ru+2]4<-[cH]5cnc(c1nc3)c2[cH]->45 0.000

#32 [Ru+2]<-[cH]1cnc2c(c1)c1[nH]c(/C=C/c3ccco3)nc1c1cccnc12 0.000

#33 C1=C/c2oc[cH]3->[Ru+2](<-[cH]4ccnc5c6ncccc6c6[nH]c/1nc6c54)<-[cH]23 0.000

#34 C1=C/c2occ[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5[nH]c/1nc5c4[cH]->23 0.000

#35 C1=C/c2c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6[nH]c/1nc6c5[cH]->34)co2 0.000

#36 C1=C/c2oc[cH]3->[Ru+2](<-[cH]4cnc5c(c4)c4[nH]c/1nc4c1cccnc15)<-[cH]23 0.000

#37 C1=C/c2oc[cH]3->[Ru+2](<-[cH]4cnc5c(c4)c4nc/1[nH]c4c1cccnc15)<-[cH]23 0.000

#38 [Ru+2]<-[cH]1ccnc2c3ncccc3c3nc(/C=C/c4ccco4)[nH]c3c21 0.000

#39 [Ru+2]<-[cH]1ccoc1/C=C/c1nc2c3cccnc3c3ncccc3c2[nH]1 0.000

#40 [Ru+2]<-[cH]1ccnc2c3ncccc3c3[nH]c(/C=C/c4ccco4)nc3c21 0.000

#41 [Ru+2]<-[cH]1coc(/C=C/c2nc3c4cccnc4c4ncccc4c3[nH]2)c1 0.000

Sequential multi-lig (v2) — 297 candidates

Pred: {"N": 9}