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
- For a virtual library of proposed analogs, generate or import the structures into Percepta.
- 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).
- Define the property thresholds you want to apply (e.g., standard rule‑of‑five or an internal variant).
- Filter the list of analogs:
- Flag compounds that violate multiple rules.
- Identify those fully within the desired range.
- Prioritize compounds that meet your preferred criteria, but:
- Allow exceptions intentionally when justified by potency, novelty, or specific project goals.
- Document which filters were applied and at which stage, so future teams understand the basis of compound selection.
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