- ◇ COMPUTATIONAL STRUCTURAL BIOLOGY · VIRTUAL SCREENING SERVICES
VIRTUAL
Screening
Computational screening to identify promising hit candidates and prioritize chemical space.
- VIRTUAL SCREENING · MOLECULAR DOCKING · COMPUTATIONAL DRUG DISCOVERY
Focused compound prioritization before experimental screening.
Virtual screening helps explore large chemical libraries and identify compounds with a higher probability of binding to a target of interest. It can reduce experimental effort, focus early screening campaigns, and provide starting points for hit discovery and lead generation.
At BIMOVIS, we offer virtual screening services as part of our computational structural biology and computer-aided drug discovery capabilities. Depending on the project, we combine structure-based approaches, ligand-based information, molecular docking, AI-supported scoring, and cheminformatics to prioritize compounds for follow-up.
The value of virtual screening increases when it is connected to structural biology. Experimental structures, AI-generated models, binding-site analysis, and molecular dynamics simulations can all strengthen the screening strategy and help interpret the resulting hits.
Virtual screening does not replace experimental validation. Instead, it helps make the next experimental step more focused by selecting compounds, scaffolds, or binding hypotheses that are worth testing.
- ◇ WHAT VIRTUAL SCREENING REVEALS
Promising compounds, binding hypotheses, and chemical starting points.
Virtual screening provides a practical way to explore chemical space around a defined molecular target. It can help identify compounds that fit a binding site, resemble known active molecules, or represent new scaffolds for further investigation.
The result is not only a ranked compound list. A useful virtual screening workflow also provides structural hypotheses: about where a compound may bind, which interactions may matter, and which chemical features could be relevant for follow-up.
At BIMOVIS, we interpret screening results in the context of the target structure, binding-site properties, and available biological information. This helps distinguish plausible starting points from computational artefacts and supports more informed experimental validation.
Key outputs can include:
- Prioritized compound lists for experimental testing
- Predicted binding poses and interaction patterns
- Ligandable pockets and binding-site hypotheses
- Scaffold ideas for hit identification or lead generation
- Comparison of structure-based and ligand-based screening results
- Recommendations for validation by biophysical, biochemical or structural biology methods
- ◇ WORKFLOW
How we work.
- 01
Target & project review
We define the screening question, review available target structures, AI-generated models, known ligands, assay data, and project constraints.
- 02
Binding-site and model preparation
We assess the binding site, prepare the structural model and define whether structure-based, ligand-based, or combined screening is most appropriate.
- 03
Library selection and preparation
Chemical libraries are selected and prepared based on the target, chemical space, project stage, and desired follow-up strategy.
- 04
Virtual screening and scoring
Compounds are screened using molecular docking, scoring approaches, and cheminformatics analysis to prioritize likely binders.
- 05
Hit prioritization
We review predicted poses, interaction patterns, chemical diversity, and practical follow-up criteria to select the most relevant candidates.
- 06
Interpretation and validation strategy
Results are interpreted in the context of the scientific question, with recommendations for experimental testing, structural follow-up, or further computational analysis.
- 01
Target & project review
We define the screening question, review available target structures, AI-generated models, known ligands, assay data and project constraints.
- 02
Binding-site and model preparation
We assess the binding site, prepare the structural model and define whether structure-based, ligand-based or combined screening is most appropriate.
- 03
Library selection and preparation
Chemical libraries are selected and prepared based on the target, chemical space, project stage and desired follow-up strategy.
- 04
Virtual screening and scoring
Compounds are screened using molecular docking, scoring approaches and cheminformatics analysis to prioritize likely binders.
- 05
Hit prioritization
We review predicted poses, interaction patterns, chemical diversity and practical follow-up criteria to select the most relevant candidates.
- 06
Interpretation and validation strategy
Results are interpreted in the context of the scientific question, with recommendations for experimental testing, structural follow-up or further computational analysis.
- ◇ APPLICATIONS
Where this service applies.
Virtual screening supports projects where chemical space needs to be explored efficiently and promising compounds need to be prioritized for experimental follow-up.
Structure-Based Drug Design
Prioritization of compounds based on target structures, binding-site properties, and predicted interaction patterns.
PROTAC Design
Identification and prioritization of ligands, or chemical starting points for targets relevant to degrader discovery.
Protein Engineering
Screening of small molecules or stabilizing ligands that may support protein function, stability, or structural studies.
AI Structure Model Validation
Use of predicted structures as screening starting points, combined with careful model assessment, and downstream validation.
Antibody Epitope Mapping
Where relevant, computational screening can support structural hypotheses around binding regions, interaction surfaces, or target accessibility.
- ◇ FAQ
Virtual screening questions.
What is the main purpose of virtual screening?
Virtual screening explores large chemical libraries using computational methods to identify and rank compounds with plausible interactions with a target. It helps focus experimental screening on a smaller set of promising candidates and can provide structural hypotheses for hit discovery and lead generation.
Does virtual screening replace experimental testing?
Virtual screening generates computational predictions rather than confirmed binding or biological activity. The results provide prioritized candidates and binding hypotheses that should be evaluated through appropriate biophysical, biochemical, or structural biology methods.
What kinds of information can BIMOVIS use in a virtual screening project?
BIMOVIS can integrate target structures, AI-generated models, known ligands, assay data, binding-site characteristics, chemical libraries, and computational results from approaches such as molecular docking, scoring, and molecular dynamics simulations. Available information helps determine the most appropriate screening strategy and how results should be interpreted.
Can virtual screening be performed using an AI-predicted structure?
Yes, when the predicted structure and binding site are sufficiently reliable for the intended application. BIMOVIS can assess an AI-generated model, evaluate its suitability for screening, and use it as a starting point for virtual screening while accounting for model uncertainty and the need for experimental validation.
What are the typical outputs of a virtual screening workflow?
Outputs can include prioritized compound lists, predicted binding poses and interaction patterns, binding-site and pocket hypotheses, potential chemical scaffolds, comparisons of structure-based and ligand-based screening results, and recommendations for experimental validation or further computational analysis.
- ◇ COMPLEMENTARY SERVICES
Extend your project.
AI Structure Prediction & Model Analysis
Generation and assessment of structural models that can provide starting points for virtual screening.
Molecular Dynamics Simulations
Simulation-based analysis of binding-site flexibility, ligand stability, and interaction behavior after screening.
- ◇ RESOURCES & DOWNLOADS
Go deeper in our Knowledge Hub.
Guides, protocols, and reference materials to support your structural biology projects — free to access.