Percepta: Early assessment of chemical space coverage for a compound set

Description
Before investing in a compound set, teams may want to know how diverse it is in terms of basic properties. Percepta predictions can be used to generate a quick view of chemical space coverage.

Solution

1. For each compound in the set, obtain key Percepta predictions (or structural descriptors), such as:
   • Molecular weight.
   • logP/logD.
   • Polar surface area (if available).
   • H‑bond donor/acceptor counts (if available).
   • Possibly pKa values.
2. Use these values to construct simple multi-dimensional plots or projections, for example:
   • MW vs logP.
   • logD vs polar surface area.
3. Examine distribution:
   • Check whether compounds cluster tightly or cover a broad range.
   • Identify gaps in the property space that may be of interest for future design.
4. Share the visualization with project teams to discuss:
   • Whether additional analogs are needed in under‑represented regions.
   • Whether the current set is too narrow or sufficiently diverse.
5. As the project evolves, update the property maps with new compounds and experimental data.