Virtual Screening
Overview
Virtual screening utilizes computer-based molecular docking software to simulate the interaction between a target and a drug candidate, calculating the magnitude of affinity between the two to predict possible potential drugs. Through virtual screening, drug designers are exempted from the consumption of financial resources, energy, and time brought by traditional experimental screening, which narrows the cycle and investment of drug development. Virtual screening technology has become an important tool in today's drug development.
Our Services
- Structure-Based Virtual Screening
We offer customized solutions for structure-based virtual screening to accurately assess ligand binding to target proteins, thereby helping to identify novel small molecule inhibitors and drug candidates.
- Ligand Virtual Screening
Our advanced ligand virtual screening methodology allows us to efficiently identify structurally diverse compounds with potential therapeutic activity, thereby enhancing the process of new drug identification and lead optimization.
- Fragment-based Virtual Screening
Our fragment-based virtual screening service provides a systematic approach for identifying fragment-sized molecules that can be optimally combined to design effective lead compounds.
- Machine Learning Assisted Virtual Screening
Leveraging the power of machine learning, our service combines predictive modeling and data-driven algorithms to improve the accuracy and efficiency of virtual screening campaigns.
Service Process
Applications
- Identification of potential drug candidates
- Drug repurposing or repositioning
- Medicinal chemistry campaigns
- Structure-based drug design
Advantages
- Ligand-based and structure-based virtual screening
- Super high-performance computer
- 3D pharmacophore model building
- Consideration of water and solvation effects
Screening Process
- Target research
- Model building
- Preparation of small molecule compound library
- Molecular docking/pharmacophore mapping
- Scoring/ranking
- Compound selection
Our Algorithm
Our algorithmic techniques include stochastic algorithms, machine learning-based QSAR techniques, genetic algorithms, and molecular dynamics-based methods. These algorithms can efficiently comb through vast libraries of chemical structures to help identify potential molecules for drug design projects.
Deliverables
On completion of the virtual screening project, we deliver:
- A comprehensive report of the virtual screening process with detailed analysis.
- Chemoinformatics data of potential drug candidates.
- Detailed ADME/Tox analysis for selected structures.
- Pharmacophore models,
- Recommendations for the next steps in drug design and optimization.
Why Choose Us?
CD ComputaBio's virtual screening service represents a key advancement in modern drug discovery, providing a valuable resource to accelerate the process of lead identification and optimization. With a powerful combination of cutting-edge algorithms, expert support and customized solutions, we are committed to enabling our clients to provide a one-stop shop for virtual screening services.