Percepta: Handling salts and mixtures in property predictions

Description
Property predictions typically apply to the neutral or a single defined form of a compound. Inputting salts or mixtures (e.g., hydrochloride forms, solvates) can complicate predictions and lead to unexpected results.

Solution

• For salts (e.g., hydrochloride, sulfate):
  • Where possible, input only the free base/free acid form of the compound for physicochemical predictions (logP, solubility, pKa, etc.).
• For formulation-level questions (e.g., salt solubility):
  • Interpret predictions in the context of the free form plus counterion; consider experimental data where available.
• For mixtures (e.g., two active components in one record):
  • Separate them into individual structures and run predictions for each compound.
• Clearly document which form (free base, free acid, salt) was used for each prediction when reporting or comparing to experimental data.