Virtual Screening Online: Rank Compound Libraries for Lead Compounds Without Coding
How to screen a library of candidate molecules against a target and get the best-docking leads back, using ChemOrchestra's Virtual Screening tool.
Jul 18, 2026
Input
SMILES library
Output
Ranked lead candidates
Setup
No coding required
What virtual screening is for
Virtual screening exists to narrow a large candidate library down to a manageable shortlist before committing synthesis or assay budget. Instead of testing every compound experimentally, a screening tool docks or scores each candidate against a target and ranks them, so a team can focus resources on the molecules most likely to actually bind.
How ChemOrchestra's Virtual Screening tool works
Provide a target structure and a set of candidate ligands as SMILES strings, connect them to the Virtual Screening node, and run it. The tool docks each candidate against the target and returns the best-scoring molecules as your lead candidates, without needing to run each pairing separately.
Reading a ranked list without over-trusting the top hit
A screening rank is only as good as the scoring function and the target structure it's built on — the biggest trap is treating rank #1 as a guaranteed binder rather than the top of a probabilistic shortlist. In practice, take the top handful of ranked candidates forward for further evaluation rather than betting everything on a single top hit, since scoring functions have known blind spots around unusual chemotypes.
Where virtual screening fits in a larger workflow
Virtual screening is a first-pass filter, not a final decision. Run ADMET prediction on your shortlisted candidates to check developability, and consider following up strong hits with Boltz-2 co-folding for a more detailed look at binding geometry before committing to synthesis.