logo
Get a Quote

Reverse Docking Service

Welcome to CD ComputaBio, where we offer cutting-edge reverse docking services to assist in your drug discovery and development processes. Our team of experienced professionals is dedicated to providing top-tier solutions tailored to meet your specific needs. In this service page, we will delve into the details of our reverse docking services, the methodologies we employ, and the advantages of choosing CD ComputaBio as your partner in drug discovery.

Overview of Reverse Docking

Reverse docking, also known as inverse docking, is a computational technique used in the field of drug discovery to predict the binding affinity and orientation of small molecules to a target protein. This approach is invaluable in identifying potential lead compounds and understanding the binding interactions between ligands and receptors. By simulating the docking process in reverse, researchers can explore a vast chemical space efficiently, saving time and resources in the drug discovery pipeline.

Our Services

Ligand database screening

Ligand Database Screening

We offer virtual screening of ligand libraries against the target protein to identify potential lead compounds with high binding affinity and specificity.

Reverse docking simulations

Reverse Docking Simulations

Using advanced computational tools, we conduct reverse docking simulations to predict the binding modes and affinity of ligands to the target protein, enabling the selection of promising drug candidates.

Binding free energy calculation

Binding Free Energy Calculation

Through molecular dynamics simulations and binding free energy calculations, we provide quantitative assessments of ligand-protein interactions, assisting in the prioritization of lead compounds.

Analysis and reporting

Analysis and Reporting

Our team will analyze the simulation results, interpret the binding interactions, and provide detailed reports with actionable insights for further experimental validation.

Sample Requirements

To ensure the success of your reverse docking project, we require the following samples:

Target Protein Structure Provide the crystal structure or homology model of the target protein in PDB format.
Ligand Library Submit a diverse set of ligands or drug candidates for virtual screening, preferably in SDF or SMILES format.
Project Specifications Clearly define your research objectives, target binding site, and any specific requirements or constraints for the docking simulations.

Our Advantages

  • Detailed Docking Report
    A comprehensive report summarizing the docking results, including binding affinities, binding poses, interaction analysis, and hit compound recommendations.
  • Visual Representations
    3D visualization of the binding poses and interactions between ligands and the target protein for enhanced understanding and interpretation.
  • Ongoing Support
    Our team of experts is available to provide guidance, answer queries, and offer additional assistance to ensure the successful integration of the docking results into your drug discovery pipeline.

At CD ComputaBio, we understand that each research project is unique, requiring personalized strategies and solutions. We work closely with our clients to develop customized workflows, optimize parameters, and provide detailed insights to support informed decision-making throughout the drug discovery process. If you are interested in our services or have any questions, please feel free to contact us.

Services

Related Services:

Online Inquiry