Percepta: Pre‑screening virtual analogs for “rule‑of‑five” and related filters

Description
In many projects, basic oral “drug‑likeness” filters (such as Lipinski’s rule‑of‑five variants) are applied to virtual analogs before synthesis. Percepta property predictions can support automated or semi‑manual filtering.

Solution

1. For a virtual library of proposed analogs, generate or import the structures into Percepta.
2. Obtain predictions (or compute via integrated tools) for:
   • Molecular weight.
   • logP.
   • H‑bond donors and acceptors (if accessible).
   • Possibly rotatable bonds and polar surface area (depending on your setup).
3. Define the property thresholds you want to apply (e.g., standard rule‑of‑five or an internal variant).
4. Filter the list of analogs:
   • Flag compounds that violate multiple rules.
   • Identify those fully within the desired range.
5. Prioritize compounds that meet your preferred criteria, but:
   • Allow exceptions intentionally when justified by potency, novelty, or specific project goals.
6. Document which filters were applied and at which stage, so future teams understand the basis of compound selection.