Percepta: Using predictions to support go/no-go decisions on early scaffolds

Description
Early in discovery, teams may decide whether a particular scaffold family is worth further investment. Percepta predictions can provide a quick view of whether the scaffold’s inherent properties align with project goals.

Solution

1. Select representative compounds from the scaffold family (core plus typical substituents).
2. Run Percepta predictions for:
   • logP/logD and solubility.
   • pKa (if ionizable).
   • Key ADME endpoints (e.g., clearance, PPB) and major toxicity alerts.
3. Summarize:
   • Common advantages across the scaffold (e.g., generally good solubility, favorable logD).
   • Common liabilities (e.g., repeated high lipophilicity plus predicted high clearance, frequent toxicophores).
4. Present this summary in a cross-functional meeting alongside any experimental data.
5. Use the combined evidence to decide:
   • Continue and optimize within the scaffold.
   • Explore alternative scaffolds with more favorable predicted property ranges.
6. Clearly record that Percepta outputs are supporting information, not the sole basis for go/no-go decisions.