Virtual Screening — in-silico triage

What it does

Rapidly ranks a candidate library by similarity to a reference molecule before anything reaches the lab. The Matflow Cheminformatics Engine computes structural similarity over molecular fingerprints.

Substructure filtering

An optional SMARTS pattern restricts hits to scaffolds that match your synthetic route — screen for molecules you can actually make, not just score well.

In a workflow

• Standalone: narrow a library of thousands to a shortlist of tens.
• Chained: feed the shortlist into prediction or optimization, then price the survivors with TEA.