Topic automatically created for discussing the designs at:
https://covid.postera.ai/covid/submissions/MAT-POS-1f3f1a6f
Hi Matt,
The dihydrouracil scaffold looks to be able to fit more easily into the binding site than the hydantoin scaffold (discussed here and there’s a pdb file with some proposed binding modes associated with the PET-UNK-4dc48bbe submission). Chloro substitution is typically associated with loss of aqueous solubility and this is a factor that you might wish to consider if aqueous solubility is an issue. One question that @edgriffen may be able to use matched molecular pair analysis to address is whether a second chloro substitution results in a greater reduction in aqueous solubility than the first chloro substitution.