Compare #780 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.500

Sequential

+0.500

Δ Sequential

Single-ligand (v1) — 225 candidates

Pred: {"N": 3}

#2 [C-]1=C(c2nccc3ccccc23)[CH]2[CH](C=C1)[Ru+2]21(<-[n]2ccccc2-c2cccc[n]->12)<-[n]1... 0.000

#3 [C-]1=C2c3nccc4c3C=C[CH]3[CH]4[Ru+2]345(<-[n]3ccccc3-c3cccc[n]->43)(<-[n]3c(-c4c... 0.000

#4 [C-]1=C2c3nccc4c3[CH]3[CH](C=C4)[Ru+2]345(<-[n]3ccccc3-c3cccc[n]->43)(<-[n]3c(-c... 0.000

#5 [c-]1c2-c3c4ccccc4cc[n]3->[Ru+2]34(<-[cH]1[cH]->3cc2)(<-[n]1ccccc1-c1cccc[n]->41... 0.000

#6 [c-]1ccccc1-c1nccc2c1C=C[CH]1[CH]2[Ru+2]12(<-[n]1ccccc1-c1cccc[n]->21)<-[n]1c(-c... 0.000

#7 [c-]1ccc[cH]2->[Ru+2]34(<-[cH]5ccc6c(-c12)nccc6[cH]->35)(<-[n]1ccccc1-c1cccc[n]-... 0.000

#8 [c-]1c2-c3nccc4cc[cH]5->[Ru+2]6(<-[cH]1ccc2)(<-[cH]5c34)(<-[n]1ccccc1-c1cccc[n]-... 0.000

#9 [c-]1ccccc1-c1c2c3cc[cH]4->[Ru+2]5(<-[cH]24)(<-[n]2ccccc2-c2cccc[n]->52)(<-[n]1c... 0.000

#10 [c-]1cc[cH]2->[Ru+2]34(<-[cH]5cccc6ccnc(-c1[cH]->32)c65)(<-[n]1ccccc1-c1cccc[n]-... 0.000

#11 [c-]1ccc[cH]2->[Ru+2]34(<-[cH]5cc6ccnc(-c12)c6c[cH]->35)(<-[n]1ccccc1-c1cccc[n]-... 0.000

#12 [c-]1cc[cH]2->[Ru+2]34(<-[cH]5cnc(-c1[cH]->32)c1ccccc15)(<-[n]1ccccc1-c1cccc[n]-... 0.000

#13 [c-]1ccccc1-c1ncc[c]23->[Ru+2]45678(<-[cH]([cH]->4[cH]->5[c]->612)[cH]->73)(<-[n... 0.000

#14 [c-]1c2-c3nccc4c[cH]5->[Ru+2]6(<-[cH]1ccc2)(<-[cH]5cc34)(<-[n]1ccccc1-c1cccc[n]-... 0.000

#15 [c-]1ccccc1-c1nc[cH]2->[Ru+2]34(<-[cH]5ccc2c1[cH]->35)(<-[n]1ccccc1-c1cccc[n]->4... 0.000

#16 [c-]1cc[cH]2->[Ru+2]34(<-[cH]5ccc6c(-c1[cH]->32)nccc6c5)(<-[n]1ccccc1-c1cccc[n]-... 0.000

#17 [c-]1ccccc1-c1c2c[cH]3->[Ru+2]45(<-[cH]3cc2cc[n]->41)(<-[n]1ccccc1-c1cccc[n]->51... 0.000

#18 [c-]1c2-c3nccc4cc[cH](->[Ru+2]56(<-[cH]1[cH]->5cc2)(<-[n]1ccccc1-c1cccc[n]->61)<... 0.000

#19 [c-]1cc[cH]2->[Ru+2]34(<-[cH]5ccc6c(-c1c2)nccc6[cH]->35)(<-[n]1ccccc1-c1cccc[n]-... 0.000

#20 [c-]1cc[cH]2->[Ru+2]34(<-[cH]5cc6ccnc(-c1c2)c6c[cH]->35)(<-[n]1ccccc1-c1cccc[n]-... 0.000

#21 [c-]1c[cH]2->[Ru+2]34(<-[cH]5cccc6ccnc(-c1c[cH]->32)c65)(<-[n]1ccccc1-c1cccc[n]-... 0.000

#22 [c-]1c[cH]2->[Ru+2]34(<-[cH]5cnc(-c1c[cH]->32)c1ccccc15)(<-[n]1ccccc1-c1cccc[n]-... 0.000

#23 [c-]1ccccc1-c1nccc2ccc[cH](->[Ru+2]3(<-[n]4ccccc4-c4cccc[n]->34)<-[n]3c(-c4ccc(-... 0.000

#24 [c-]1c[cH](->[Ru+2]2(<-[n]3ccccc3-c3cccc[n]->23)<-[n]2c(-c3ccc(-c4nc5c6cccnc6c6n... 0.000

#25 [c-]1c[cH]2->[Ru+2]34(<-[cH]5ccc6c(-c1c[cH]->32)nccc6c5)(<-[n]1ccccc1-c1cccc[n]-... 0.000

#26 [c-]1c[cH]2->[Ru+2]3(<-[cH]2cc1-c1nccc2ccccc12)(<-[n]1ccccc1-c1cccc[n]->31)<-[n]... 0.000

Sequential multi-lig (v2) — 225 candidates

Pred: {"N": 12}