Protein-Small Molecule Docking Service

Protein-small molecule docking, a pivotal process in drug discovery, explores the interactions between proteins and small molecules to identify potential drug candidates. CD ComputaBio's advanced computational techniques and expert insights allow us to explore and predict the intricate interactions between proteins and small molecules, helping you identify promising drug candidates with higher precision and efficiency.

What is Protein-Small Molecule Docking?

Protein-small molecule docking is a computational method used to predict the preferred orientation of a small molecule when it binds to a protein target. Understanding these interactions is critical for the design of new drugs and therapeutic compounds. By simulating the docking process, we can evaluate binding affinities, predict interaction sites, and assist in lead optimization, significantly reducing the time and cost associated with experimental screening.

Figure 1. Protein-Small Molecule Docking.

Our Services

With advanced technological platforms and a professional team, we are able to accurately simulate the binding modes of small molecules to proteins and precisely predict the binding affinities, thus providing crucial data support for fields such as drug research and development and biochemical research.

Workflow of Protein-Small Molecule Docking

Step 1. Preprocessing of Proteins and Small Molecules

For protein structures, we carry out a series of preprocessing steps. For systems without protein crystal structures, we offer the following services, including:

For small molecules, structural optimization and adjustment of the protonation state also be conducted to make them conform to the actual chemical environment and physical properties, so that the interaction between them and proteins can be accurately simulated during the docking process.

Step 2. Protein-Small Molecule Docking Calculation

Using the configured parameters and selected software, the docking calculation process between proteins and small molecules will be initiated. The computer will simulate various possible orientations and conformations of small molecules around the active sites of proteins. By evaluating the interaction energy between them, the most stable binding modes will be sought.

Step 3. Result Analysis

After the docking calculation is completed, a large amount of potential binding conformation data will be generated. Our team will use professional analysis tools and methods to conduct in-depth analysis of these results. Our analysis services include:

Advanced Docking Methods

An array of state-of-the-art docking methodologies was developed to cater to the wide-ranging requirements of our clients. These innovative techniques are meticulously crafted to manage diverse protein-small molecule complexes, taking into account their distinct levels of structural flexibility and interaction modalities.

Our Advantages

Get Started Today!

Leverage our protein-small molecule docking service to unlock the potential of your drug discovery projects. If you have any questions or wish to schedule a consultation, please contact us. CD ComputaBio looks forward to collaborating with you to help you achieve your R & D goals in the field of protein-small molecule interactions.For inquiries or to schedule a consultation, please contact us.

Reference:

1. Koukos P I, Réau M, Bonvin A M J J. Shape-restrained modelling of protein-small molecule complexes with HADDOCK. BioRxiv, 2021: 2021.06. 10.447890.

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