Percepta: Using property predictions to prioritize analogs for synthesis

Description
In early design stages, many virtual analogs may be proposed. Percepta predictions help narrow down the list to compounds more likely to meet project property criteria.

Solution

1. Generate a virtual library of proposed analogs (structures).
2. Run Percepta predictions for key project‑relevant endpoints, such as:
   • logP/logD at physiological pH.
   • Aqueous solubility.
   • pKa (if ionizable).
   • Selected ADME/Tox endpoints (e.g., clearance, key toxicity alerts).
3. Define acceptance windows or desirability criteria for each property based on project targets.
4. Score each analog qualitatively or quantitatively against these criteria.
5. Rank the analogs and select:
   • High‑priority compounds that best fit the property profile.
   • Backup options with acceptable trade‑offs.
6. Use this prioritized list to plan synthetic efforts, while revisiting predictions as new experimental data inform the property landscape.