LociOiling Lv 1
For CASP16 L3000, there 219 compounds to evaluate. On puzzle 2467, the reaction design tool is supposed to be able to access all these compounds. See CASP16 L3000 compounds for the results so far.
Despite my best efforts, I could only identify 151 compounds through reaction design.
The reaction design panel on 2467 presents 11 reactants in the top section, and then up to 20 reactants in the lower section. So that's a maximum of only 220 possible combinations. Some top section reactants had less than 20 entries in the lower section, so the actual number of combinations is lower than 219.
I found a number of combinations produced compounds with duplicate weights. I haven't checked all the duplicates yet to see if they have different properties. There all only three pairs of compounds (six compounds total) with duplicate weights in the CASP19 list. So far, I've was able to distinguish between one pair of these compounds using the SMILES string. The other two pairs remain to be investigated.
The reaction design tool remains very difficult to use in a systematic way, so it's possible I missed some combinations. I've double-checked a number of entries, however, and didn't find anything new.
I also haven't done compound library searches on all the targets I could find. It's possible the remaining L3000 compounds would appear in those search results.