Virtual Screening
Service Features
We have extensive experience in virtual screening, specializing in batch docking and prioritization of large compound libraries. Leveraging high-throughput computing clusters and the AutoDock Vina engine, we precisely control false positive rates, support customized screening logic based on target requirements, and rapidly deliver binding energy rankings and hit compounds to accelerate your drug discovery process.
Service Introduction
We focus on virtual screening services for organic small molecules in drug discovery, providing high-throughput protein-small molecule docking analysis based on the AutoDock Vina engine for research institutions and pharmaceutical companies. This service is optimized for organic small-molecule ligands (compounds conforming to drug-like chemical rules), ensuring optimal computational accuracy and biological relevance within this scope.
Service Advantages
- High Efficiency & Reliability: Proprietary batch docking scripts support simultaneous processing of thousands of ligand molecules, significantly reducing computational timelines while ensuring accurate and reproducible results.
- Reliability: Optimized parameter configurations based on the AutoDock Vina engine deliver high-accuracy binding energy predictions with excellent reproducibility, meeting the standards for scientific publication.
- Comprehensive Data Delivery: We provide binding energy ranking tables, docking conformations of top compounds, and full analysis reports, ensuring complete data traceability.
- Expert Team: Our core members have extensive experience in computational biology and drug screening workflows, providing end-to-end support from experimental design to result interpretation.
Service Process
Customer Requirements
Receptor File (Required)
Protein PDB file (containing the complete amino acid sequence) or UniProt ID / PDB ID. If the information is unknown, please specify the species (e.g., Human/Mouse).
Ligand File (Required)
SDF/PDB format file, or SMILES strings.
Docking Requirements (Optional)
Explicit binding site center coordinates, box dimensions, or known active site information.
Reference Inhibitor Information (if available)
Computational Parameters (Optional)
Number of docking modes (default: 9)
Exhaustiveness (default: 8)
Service Description
| Service Name |
Service Description |
Deliverables & Specifications |
Turnaround (Business Days) |
| Virtual Screening | Single protein vs. 100-1000 ligands, virtual screening | Ligand binding energy ranking table (sorted by affinity, high to low) | 5-7 |
| Detailed docking results for top-ranking compounds (including binding energy and interacting residues) |
Case Studies
Ready to Start Your Project?
Our expert team is ready to support your computational biology research. Get in touch with us for a consultation or request a quote today.
Contact Our ExpertsQ&A
How accurate are the docking results?
What is the maximum number of ligands that can be docked in a single run?
How is the docking box (binding pocket) position and size determined?