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Molecular Docking Service

What Is Molecular Docking

In molecular modeling, molecular docking is a widely used technique that predicts the preferred orientation of a given molecule to a second when they’re bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be applied to predict the strength of association or binding affinity between two molecules using scoring functions. The relationships between biologically related molecules such as proteins, nucleic acids, carbohydrates, and lipids play a critical role in signal transduction. Moreover, the involved orientation of the two interacting partners may have an effect on the type of signal produced (e.g., agonism or antagonism). For that reason, docking is useful for predicting both the strength and type of produced signal. Now, bioinformaticians at Creative Proteomics are proud to tell you we are open to help you with Molecular Docking Service!

Molecular Docking Service

To perform a screen based on molecular docking, the first requirement is the three-dimensional structure of a protein of interest. Usually the protein structure has been determined using a biophysical method such as x-ray crystallography or NMR spectroscopy, but can also be obtained from homology modeling construction. This three-dimensional structure and a database of prepared ligands serve as inputs to a molecular docking program. The success of a docking program relies on two components: the search algorithm and the scoring function.

Molecular docking is one of the most frequently used techniques in structure-based drug design (SBDD), due to its ability to predict the binding conformation of small molecule ligands to the suitable target binding site. Molecular docking may be applied to:

  • Hit identification: molecular docking combined with a scoring function can be applied to quickly screen large databases of potential in silico to identify molecules that are possible to bind to protein target of interest.
  • Lead optimization: molecular docking can be applied to predict the binding mode of a ligand binding to a protein. This information may in turn be applied to design more potent and selective analogs.
  • Bioremediation: molecular docking can also be used for the prediction of pollutants that can be degraded by enzymes.
  • Characterization of the binding mode also plays a significant role in elucidating fundamental biochemical processes.

How Our Molecular Docking Services Can Help You

Protein-Small Molecule Docking Service: Decoding Molecular Affinities

At the core of drug discovery lies the investigation of how small molecules interact with proteins to elicit therapeutic effects. Our Protein-Small Molecule Docking Service facilitates this exploration by predicting binding interactions between protein targets and potential drug compounds. This predictive prowess expedites the identification of promising lead compounds, streamlining the journey from molecular simulation to laboratory validation.

Protein-Protein Docking Service: Unveiling Complex Partnerships

The orchestration of biological processes often hinges upon the interplay between proteins. Our Protein-Protein Docking Service unravels the enigmatic world of protein interactions, providing insights into the structural basis of protein complexes. As we delve into the intricacies of protein-protein partnerships, a deeper understanding of cellular pathways, signaling cascades, and disease mechanisms emerges.

Reverse Docking Service: Mapping Ligands to Targets

In the realm of drug discovery, identifying potential targets for known ligands is equally crucial. Our Reverse Docking Service reverses the traditional paradigm, empowering researchers to identify potential binding sites and target proteins for a given ligand. This novel approach opens avenues for repurposing existing drugs, catalyzing innovation in therapeutic interventions.

Flexible Peptide Docking: Navigating Peptide-Molecule Interactions

Peptides, as versatile molecular entities, hold immense promise in various therapeutic contexts. Our Flexible Peptide Docking Service navigates the intricate landscape of peptide-molecule interactions. By facilitating the prediction of binding modes between peptides and small molecules, we expedite the design of peptide-based therapeutics with enhanced specificity and efficacy.

Protein-DNA Docking Service: Deciphering Genetic Interactions

The interplay between proteins and DNA underpins fundamental biological processes, from gene expression to regulatory mechanisms. Our Protein-DNA Docking Service delves into this intermolecular choreography, illuminating the structural basis of protein-DNA interactions. As we decipher the language of genetic partnerships, novel insights into disease mechanisms and potential therapeutic targets unfold.

Distinctive Advantages of Our Molecular Docking Service

Expertise and Innovation: Backed by a team of experts in computational biology and bioinformatics, our service harnesses cutting-edge algorithms and methodologies to offer accurate and insightful results.

High-Throughput Virtual Screening: Our High-Throughput Virtual Screening expedites the screening of vast compound libraries, offering an extensive list of molecular hits tailored to your target protein(s).

Holistic Approach: We integrate pharmacokinetics, pharmacodynamics, chemoinformatics, and bioinformatics to provide comprehensive insights, fostering a multidimensional understanding of molecular interactions.

Data Security and Confidentiality: With stringent data management protocols, we prioritize the security and confidentiality of your research and information.

Post-Service Support: Our commitment extends beyond service delivery, offering continuous assistance to address any queries or requirements that arise.

How to place an order:
How To Place your Order

*If your organization requires signing of a confidentiality agreement, please contact us by email

As one of the leading omics industry company in the world! Creative Proteomics now is opening to provide molecular docking service for our customers. With rich experience in the field of bioinformatics, we are willing to provide the most outstanding molecular docking service to our customer! Contact us for all the detailed information!

* For Research Use Only. Not for use in diagnostic procedures.
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