Structure-based virtual screening of compound libraries
Search hundreds to thousands of compounds against your target. ReactorMD prepares the library, docks it, filters out poor candidates and returns a ranked hit list that you can trace back to every setting.
Who this service is for
- Groups looking for new hits against a defined target
- Students running a library screen for a project
- Teams with an in-house or public compound set
What to send us
- Target structure and binding site
- Compound library (your file or a public subset such as ZINC20)
- Any property filters or exclusion rules
How the work is done
- Prepare the receptor and define the binding site.
- Prepare and filter the library by properties and drug-likeness.
- Validate the docking setup against known actives or a reference ligand.
- Dock the full library.
- Rank, remove duplicates and cluster by scaffold.
- Inspect top hits and report the hit list.
What you receive
- Ranked hit list with scores and properties
- Top-hit poses and interaction summaries
- Full settings and a methods description
- ZIP with the complete result tables
Virtual screening packages
| Library Volume | Price (USD) | Estimated Turnaround |
|---|---|---|
| Up to 500 ligands | $9.99 | Up to 8 hours |
| Up to 1,000 ligands | $15.00 | Up to 12 hours |
| Up to 5,000 ligands | $29.99 | Up to 24 hours |
| Up to 10,000 ligands | $50.00 | Up to 48 hours |
| Custom library | Custom quote | Scope review |
What this method can and cannot tell you
Virtual screening enriches the chance of finding actives but also produces false positives. Hits are hypotheses that should go through MD, free-energy estimates and experimental confirmation.
Frequently asked questions
How large a library can you screen?
From a few hundred up to large public subsets. Very large screens are quoted according to size and available compute.
Do you screen public libraries such as ZINC?
Selected ZINC20 subsets can be prepared and screened, subject to data availability and scope. See the ZINC20 workflow page.
What do I get at the end?
A ranked, filtered hit list with scores, properties and top-pose images, plus the settings used.
How are false positives handled?
Property filters, scaffold clustering and visual inspection reduce them, and the report recommends follow-up MD and experiments.
Related services
Online protein–ligand molecular docking: structure and ligand preparation, binding-site definition, pose ranking, interaction analysis and a full report.
ServiceLigand preparationLigand preparation for docking and virtual screening: standardisation, protonation and tautomer states, 3D generation, energy minimisation and format conversion.
ServiceZINC20 library workflowsPreparing and screening selected ZINC20 compound subsets: subset selection, property filtering, ligand preparation, docking and ranked hit lists, subject to data availability and scope.
ServiceADME predictionIn silico ADME and drug-likeness prediction: Lipinski and Veber rules, physicochemical descriptors, solubility, permeability and toxicity alerts for compound prioritisation.
Learn more
Ready to start?
Tell us about your target and compounds. The price and scope are confirmed before payment.
Computational results are predictions and support, but do not replace, experimental validation. Page reviewed by ReactorMD, 16 October 2026.