Structure & drug discovery
Molecular Docking & Virtual Screening
We run docking and virtual-screening studies with the controls that make them credible: protocol validation by redocking and known actives, documented parameters, and interaction analysis for every reported hit.
Who it is for
- Academic groups studying a protein target
- Start-ups prioritising compounds before synthesis or purchase
- Students who need a validated docking chapter
What you send us
- TargetPDB ID, structure file, or sequence for a predicted model.
- Ligands or librarySMILES or SDF, from a few compounds to commercial libraries.
- Known activesIf available, used to validate the protocol.
What you receive
- Validation results (RMSD, enrichment)
- Ranked hit list with scores and poses
- Interaction diagrams and PyMOL sessions
- Drug-likeness and ADMET table
- Methods section
Methodology
How the work runs
Each step is agreed with you and documented. Typical tools: AutoDock Vina · PyMOL (open source) · Open Babel · RDKit · PLIP · AlphaFold DB
- Target assessmentStructure quality, binding-site definition and suitability of the target for docking.
- Protocol validationRedocking of known ligands (RMSD) and enrichment of known actives over property-matched decoys.
- Docking or screeningAutoDock Vina-based docking or screening of your library with recorded parameters and seeds.
- AnalysisPose clustering, interaction profiling and drug-likeness and ADMET filters.
- ReportRanked hits with poses, interaction diagrams and a plain statement of what the method can and cannot show.
Quality controls
Checks applied to every project
- Redocking RMSD of the native ligand reported
- Enrichment of known actives over decoys measured where actives exist
- Run-to-run reproducibility checked at the chosen exhaustiveness
- Hits inspected visually, not selected by score alone
Scope and limits
What the work can and cannot show
- Docking scores rank plausible binders; they do not measure affinity or activity.
- Protein flexibility is represented only partially.
- Research use only: results are not a clinical or diagnostic report.
Free quote
Start a Molecular project.
Describe your data and questions. We reply with questions or a written quote.
It depends on the data type, the number of samples and the depth of interpretation you need. Every project receives a written quote with scope, deliverables, price and delivery date after a short exchange about your data and questions. The quote is free and carries no obligation.
No. Docking ranks plausible binders and suggests binding poses; it does not measure activity. We report it as a prioritisation step for experimental testing.
Data are used only for your project, transferred through a channel you approve and deleted at the end of the engagement on request. We will sign your institution’s confidentiality agreement before any data are shared.
Yes. You receive a methods section with software versions and parameters, and every figure can be regenerated from the delivered code. Authorship or acknowledgement follows your field’s norms and is agreed at the start.
Related