Compare #384 — BiometalDB

{"N": 8}

Ground Truth

0.333

Single-lig

0.000

Sequential

-0.333

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 3}

#2 Cc1cc[n]2->[Ru+2](<-[n]3ccc(C)cc3-c2c1)<-[n]1c(/C=C/c2ccco2)[nH]c2c3cccnc3c3nccc... 0.264

#3 c1coc([CH]2[CH]3c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2]23)c1 0.066

#4 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)(<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31)<-[n]1... 0.038

#5 Cc1cc[n]2->[Ru+2](<-[n]3ccc(C)cc3-c2c1)<-[n]1cccc2c3nc(/C=C/c4ccco4)[nH]c3c3cccn... 0.023

#6 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1ccc(C)cc1-c1cc(C)cc[n]->31 0.020

#7 Cc1cc[n]2->[Ru+2]3(<-[n]4ccc(C)cc4-c2c1)<-[n]1cccc2c1c1ncccc1c1[nH]c(/C=C/c4ccco... 0.018

#8 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[n]3ccc(C)cc3-c3cc(C)cc[n]->23)c1 0.004

#9 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]23<-[n]4cccc5c6[nH]c(/C=C/c7ccco7)[n]->2c6c2ccc[n]... 0.003

#10 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]<-[n]2cccc3c4[nH]c(/C=C/c5ccco5)nc4c4cccnc4c32)c1 0.000

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

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

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

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

#15 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]<-[n]2cccc3c4nc(/C=C/c5ccco5)[nH]c4c4cccnc4c32)c1 0.000

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

#17 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[n]3cccc4c5[nH]c(/C=C/c6ccco6)[n]->2c5c2cccnc2c... 0.000

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

#19 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc(/C=C/c6ccco6)[nH]c5c4[cH]... 0.000

#20 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2](<-[n]2ccc(C)cc2-c2cc(C)ccn2)<-[n]2cccc3c4[nH]c(/C... 0.000

#21 Cc1ccnc(-c2cc(C)cc[n]2->[Ru+2]2<-[cH]3coc(/C=C/c4nc5c6cccnc6c6ncccc6c5[nH]4)[cH]... 0.000

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

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

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

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

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

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

#28 Cc1ccnc(-c2nccc(C)[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nc(/C=C/c6ccco6)[nH]c5c4[cH... 0.000

#29 Cc1ccnc(-c2cc(C)[cH](->[Ru+2]3<-[cH]4coc(/C=C/c5nc6c7cccnc7c7ncccc7c6[nH]5)[cH]-... 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 9}