Structure-based Virtual Screening (SBVS)

The integration of computational techniques has emerged as a game-changer, vastly improving the efficiency and success rate of identifying promising drug candidates. Structure-based Virtual Screening (SBVS) is a strategic approach that enables rapid and cost-effective screening of large chemical libraries against a target protein to identify potential lead compounds. By harnessing the principles of molecular modeling, docking simulations, and bioinformatics, SBVS allows for the prioritization of compounds with the highest likelihood of binding to the target of interest. At CD ComputaBio, we specialize in offering state-of-the-art SBVS services tailored to meet the unique needs of our clients. Our team of experts combines deep domain knowledge with cutting-edge technologies to deliver comprehensive solutions that expedite the drug discovery pipeline while maintaining the highest standards of accuracy and reliability.

Our Service

CD ComputaBio offers a comprehensive suite of structure-based virtual screening services tailored to each of our clients' unique needs. We use powerful computational tools to examine millions of molecules and determine their potential binding affinity and bioactivity. Our structure-based virtual screening services include but are not limited to:


Target Structure Analysis

Includes protein structure optimization and water molecule handling.


Virtual Compound Library Construction

Set up molecular libraries that suit target proteins.


Molecular Docking

Examining the potential binding of small molecules to the protein targets.


Binding Affinity Prediction

Determining the binding strength of small molecules to target


Hit Compound Triage and Optimization

Screening of lead compounds and further optimization.

Algorithms in SBVS

Binding Mode Assessment

Binding Mode Assessment

Our algorithm utilizes advanced molecular docking techniques to predict the binding modes of lead compounds within the active site of the target protein, enabling the identification of high-affinity ligands.

Complex Stability Assessment

Complex Stability Assessment

By employing sophisticated algorithms for molecular dynamics simulations, we evaluate the stability of ligand-protein complexes under physiological conditions, enabling the selection of compounds with enhanced binding stability.

Bioinformatics Analysis

Bioinformatics Analysis

Our algorithm incorporates cutting-edge bioinformatics tools to analyze the structural and functional characteristics of lead compounds and their interactions with the target protein, facilitating informed decision-making in drug discovery.


At CD ComputaBio, we have a well-established process that ensures the highest success rate in structure-based virtual screening.

  • Project Initiation: We will first communicate with you to understand your project requirements, including target protein, goals, timelines, and any other specific needs.
  • Project Design and Planning: Our team will design the project plan, including selecting appropriate software and methods, constructing virtual compound libraries, and defining the workflow.
  • Virtual Screening: We will implement the virtual screening using our advanced tools and databases, perform molecular docking, and predict the binding affinity of compound libraries to the target protein.
  • Analysis and Reporting: We will analyze and rank the results, provide detailed reports of findings, and suggest potential lead compounds.

Sample Requirements

Target Protein Structure

X-ray crystallography or homology model of the target protein.

Figure 4. Replica Exchange Molecular Dynamics (REMD) Services Service.

Compound Library

Virtual chemical libraries or specific compound datasets for screening.

Project Objectives and Constraints

Clear goals and requirements for the virtual screening process.

Result Analysis of Our Service

Binding Analysis

Binding Analysis

Network analysis

Network analysis

Stability analysis

Stability analysis

Displacement analysis

Displacement analysis

Results Delivery

  • Detailed Reports: Comprehensive analysis of virtual screening results, binding interactions, and complex stability assessments.
  • Structure Files: Detailed structural data of the ligand-protein complexes for further analysis.
  • Recommendations: Insights and recommendations for selecting lead compounds for further experimental validation.

Our Advantages

Expertise and Experience

With a team of seasoned computational biologists, chemoinformaticians, and bioinformatics experts, we bring a wealth of experience and domain knowledge to every project, ensuring the highest quality of service delivery. We leverage the latest advancements in computational modeling, to provide industry-leading SBVS solutions that are at the forefront of drug discovery innovation.

Customized Solutions

Our services are fully customizable to accommodate the specific needs and objectives of each client, ensuring tailored solutions that address unique challenges in drug discovery research. By streamlining the virtual screening process and optimizing lead compound selection, we enable our clients to expedite drug discovery timelines and reduce costs associated with experimental screening.

Confidentiality and Security

We prioritize data security and confidentiality, adhering to strict protocols to safeguard client information and ensure the privacy of sensitive data throughout the engagement. We are dedicated to fostering strong partnerships with our clients, and collaboration to ensure that their project goals are met with the highest level of satisfaction.

By entrusting CD ComputaBio with your structure-based virtual screening projects, you will benefit from our top-quality services, enabling you to make well-informed decisions at a faster pace, decrease your research cost and time, and thus giving you a competitive edge in the increasingly challenging pharmaceutical landscape. Please feel free to contact us if you want to know more. We look forward to supporting you in your drug discovery journey.

* For Research Use Only.