Virtual Screening Services for Drug Discovery
- Screen custom, commercial, natural product, fragment, or approved-drug libraries
- Support targets with crystal structures, AlphaFold models, homology models, or known ligands
- Deliver ranked, interpretable hit lists for downstream biochemical or cellular validation
When Do You Need Virtual Screening?
Virtual screening is not only a computational method; it is a practical decision-support workflow for narrowing chemical space, prioritizing testable candidates, and reducing early-stage discovery risk.
In drug discovery, virtual screening uses computational workflows to evaluate compounds against a target, known ligand profile, pharmacophore model, or disease-related screening objective. Instead of only describing the method, the scenarios below show when clients usually need virtual screening and what CD ComputaBio can deliver for each project situation.
You may benefit from virtual screening if you:
- have a validated target but no starting compounds;
- have a compound library but need prioritization before testing;
- want to identify drug repurposing candidates;
- need to explore new scaffolds beyond known analogs;
- want to reduce the cost of experimental HTS;
- need computational support before medicinal chemistry optimization.
Applications of Virtual Screening Services
Our computational screening solutions cover a wide range of therapeutic targets and discovery scenarios.
Virtual Screening For Kinase Inhibitors
Targeting signaling pathways.
- Screening for ATP-competitive inhibitors.
- Allosteric modulator identification.
- Selectivity profiling against kinase panels.
Virtual Screening ForGPCR Drug Discovery
Addressing complex membrane proteins.
- Homology modeling for targets without crystal structures.
- Ligand-based screening for orphan GPCRs.
- Bias signaling pathway analysis.
Virtual Screening For PPI Inhibitors
Protein-Protein Interaction modulation.
- Targeting large, flat binding interfaces.
- Peptide and peptidomimetic screening.
- Fragment-based screening for hot-spot targeting.
Virtual Screening For Antiviral Drug Discovery
Combatting infectious diseases.
- Screening against viral proteases and polymerases.
- Drug repurposing libraries for rapid response.
- Nucleoside analog screening.
Our Virtual Screening Solutions
Target-focused computational strategies designed to address specific drug discovery challenges.
Small Molecule Drug Virtual Screening
High-throughput identification of potent inhibitors. We optimize hit rates for standard binding pockets using advanced algorithms.
LearnProtein Drug Virtual Screening
Specialized screening for peptide therapeutics and biologics, accounting for flexibility and large surface interactions.
LearnCompound Library Design
Curate focused libraries tailored to your target. We filter for drug-likeness and diversity to maximize efficiency.
LearnMultiple-target Virtual Screening
Address polypharmacology and repurposing by screening compounds against multiple targets simultaneously.
Learn
Ready to screen?
Discover the perfect library for your target. Our catalog covers comprehensive specifications for Bioactive, Natural Product, and Fragment libraries tailored for drug discovery.
Download PDF BrochureOur Virtual Screening Service Capabilities
We employ advanced algorithms and high-performance computing to offer comprehensive computational screening services. Select a service below to learn more.
Inverse Virtual Screening Service
Target Identification & Drug Repositioning
Identify potential protein targets for a given small molecule with our advanced "Target Fishing" approach. Our inverse screening (Reverse Docking) platform screens your compound against a vast database of the druggable proteome.
This service is critical for drug repositioning, elucidating the mechanism of action for phenotypic hits, and predicting potential toxicity by identifying off-target interactions early in the discovery process.
Read MoreLigand-based Virtual Screening (LBVS)
Screening Without Structure
Ideally suited for targets where the crystal structure is unavailable or highly flexible. We leverage the chemical features of known active ligands to identify novel hits.
By utilizing shape similarity search, molecular fingerprinting, and advanced QSAR modeling, we can efficiently enrich compound libraries with scaffolds that possess high structural or electrostatic similarity to your reference compounds.
Read MoreStructure-based Virtual Screening (SBVS)
High-Precision Molecular Docking
When the 3D structure of the target is available, our SBVS service provides the most direct method for hit identification. We utilize high-performance docking algorithms to predict the preferred binding orientation and affinity of millions of small molecules.
Our workflow includes ensemble docking to account for protein flexibility and consensus scoring to minimize false positives, delivering a high-quality list of candidates for experimental testing.
Read MoreFragment-based Virtual Screening
Exploring Chemical Space Efficiently
Screening low molecular weight compounds (fragments) allows for a more efficient exploration of chemical space compared to HTS. This method is particularly effective for "undruggable" or challenging targets.
We identify weak but specific binders with high ligand efficiency, which can then be grown or linked into potent lead compounds using structural guidance, offering a robust starting point for lead generation.
Read MorePharmacophore-based Virtual Screening
Scaffold Hopping & abstract Design
We construct precise 3D pharmacophore models defined by the spatial arrangement of essential features (hydrogen bond donors/acceptors, hydrophobic regions) required for binding.
This abstract method is powerful for "scaffold hopping," allowing us to identify structurally diverse chemotypes that share the same biological activity profile but possess improved physicochemical properties or novel intellectual property positions.
Read MoreCompound Databases Available for Screening
Access our diverse and high-quality compound libraries, ranging from bioactive molecules to fragment-based collections.
| Library Category | Available Collections & Specifications |
|---|---|
|
Bioactive Compound Library
Drug Repurposing Compound Library
Featured Novel Bioactive Compound Library
Disease-Specific Collections
Target-Focused Libraries (GPCR, Kinase, etc.)
Approved Drug Library
|
|
|
Disease-Functional Natural Products
Activity-classified Natural Product Library
Structure-classified Natural Product Library
Natural Product Derivatives Libraries
High-Throughput Screening (HTS) Natural Products
|
|
|
High-Diversity Drug-Like Library
CNS-Penetrant Library
Macrocyclic Compounds
Potential Disease Targets
Pathway-Focused Screening Sets
|
|
|
General Fragment Library (Ro3 Compliant)
Drug-Fragment Library
High Solubility 3D Diversity Fragment Library
Featured Fragments
High Solubility Micro Fragment Library
Carboxylic Acid Fragment Library
Mini Electrophilic Heterocyclic Fragment Library
|
Virtual Screening Workflow and Methodology
A systematic in silico screening workflow ensures the efficient identification of high-quality hits from compound libraries.
1. Library Preparation
Curation of small molecule libraries (e.g., ZINC, ChEMBL, or custom libraries). Filtering for drug-like properties (Lipinski's Rule of 5) and ADMET criteria.
2. Target Analysis
Binding pocket identification and preparation. We analyze the receptor for druggability and flexibility to ensure accurate docking.
3. Docking & Scoring
High-throughput docking of millions of compounds. We use advanced scoring functions to rank compounds based on predicted binding affinity.
4. Hit Selection
Post-screening analysis including visual inspection of binding modes and hit prioritization for experimental validation.
Experimental Validation Support After Virtual Screening
After virtual screening, many clients need to know whether the predicted hits are testable, purchasable, biologically active, and suitable for downstream optimization. To make screening results more actionable, we can support follow-up validation through assay design guidance, compound selection, biochemical testing coordination, cell-based evaluation, and integrated data interpretation.
Make virtual screening results experimentally actionable
Docking scores and computational rankings are useful for prioritization, but they do not replace biological testing. A stronger discovery workflow should connect predicted binding with measurable activity, selectivity, and developability.
- Confirm whether top-ranked hits show real target activity
- Reduce false positives from docking or scoring bias
- Prioritize compounds for purchase, synthesis, or analog expansion
- Generate data for hit-to-lead optimization decisions
Biochemical Activity Assays
Support includes: enzyme inhibition, receptor binding, protein-ligand interaction, kinase activity, protease activity, or target-specific biochemical assay planning for prioritized compounds.
Cell-Based Functional Validation
Support includes: cell viability, pathway activity, reporter assays, antiviral activity, phenotypic readouts, target engagement, and preliminary dose-response evaluation.
Hit Confirmation and Dose-Response Testing
Support includes: confirmation testing for selected hits, IC50/EC50 estimation, replicate testing, positive/negative control selection, and preliminary SAR interpretation.
Selectivity and Counter-Screening
Support includes: related-target comparison, off-target risk evaluation, orthogonal assay planning, cytotoxicity counterscreens, and prioritization of compounds with cleaner activity profiles.
Deliverables from Virtual Screening Projects
We provide comprehensive data and reports to facilitate your downstream experimental assays.
- Ranked Compound List: A prioritized list of hits with docking scores and calculated binding energies.
- Docking Poses: 3D coordinates of the predicted binding modes for the top hits (PDB/SDF format).
- Screening Report: A detailed report describing the methodology, target preparation, library details, and analysis of top interactions.
- Interaction Analysis: 2D and 3D visualization of key protein-ligand interactions.
Virtual Screening Service FAQs
Request a Quote for Virtual Screening Services
Contact our computational drug discovery experts today to start your virtual screening project.
Talk to our technical team about your project!
I Want To Talk