Reverse docking is an innovative computational approach that predicts the potential binding of a small molecule to a set of protein structures, providing valuable insights into its biological activity. At CD ComputaBio, we pride ourselves on providing comprehensive reverse docking services, enabling researchers to explore the intricate interactions between small molecules and multiple protein targets.
What is Reverse Docking?
Reverse docking is a computational technique that differs from traditional docking. While traditional docking aims to predict the binding mode of a ligand to a known target protein, reverse docking starts with a ligand and searches against a database of potential target proteins to identify possible binding partners. It is a valuable approach when the target of a particular compound is unknown or when screening a large number of potential targets is required.
Figure 1. Reverse Docking Service.( Luo Q ,et al. 2024)
Advantages of Reverse Docking
Facilitating Innovation in Drug R&D
Reverse docking service can rapidly identify potential target sites based on known bioactive small molecules, opening up new avenues for drug research and development.
Deepening the Understanding of Action Mechanisms
Through reverse docking, the binding mode between drugs and targets can be clearly revealed, and the causes of off-target effects can be explained.
Saving Resources and Time
Reverse docking can evaluate a large number of compound-target combinations before experiments, providing precise guidance for experimental design.
Our Services
Reverse docking service is a powerful tool that offers unique insights and solutions in drug discovery and related biological research. Our team of experts has extensive experience in the field, enabling us to provide accurate and reliable results.
Diverse Database Screening
A large library of protein structures from public databases and in-house curated databases is utilized. For a given query molecule, our reverse docking service will systematically screen thousands of potential protein targets.
Reverse Docking Simulation
The reverse docking calculation will be performed with the prepared small molecule ligand and target protein datasets. The software will simulate the possible binding modes of the complex according to the set algorithms and parameters.
Analysis of Binding Modes
After the docking is completed, the binding modes between the small molecule ligand and the target protein are analyzed first, such as hydrogen bonds, hydrophobic interactions, electrostatic interactions and so on.
Target Prioritization
In addition to binding affinity, factors such as the biological relevance of the target protein and its druggability need to be considered to prioritize the screened potential targets.
Applications of Reverse Docking
Our reverse docking service is capable of identifying new protein-ligand associations. By systematically screening numerous protein structures from comprehensive databases, it helps determine the proteins with which a given small molecule might interact. This is of great significance for drug research and development as it can unearth new therapeutic targets for existing compounds. Our reverse docking service has a wide range of applications across various molecular systems, including but not limited to:
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CD ComputaBio's reverse docking service is a valuable asset in the field of drug discovery and biological research. With its wide range of applications, it helps researchers to unlock the potential of ligands, identify new drug targets, and make significant progress in understanding the complex interactions in biological systems. For inquiries or to schedule a consultation, please contact us.
Reference:
- Luo Q, Wang S, Li H Y, et al. Benchmarking reverse docking through AlphaFold2 human proteome. Protein Science, 2024, 33(10): e5167.
* For Research Use Only.
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