Drug Design Services

With the development of computer technology and computational chemistry, molecular biology and medicinal chemistry, drug design has entered a rational stage, in which the molecular design is the main direction of new drug discovery. It is based on the research results of life sciences such as biochemistry, enzymology, molecular biology, and genetics, aiming at the potential drug design targets disclosed in these basic studies, including enzymes, receptors, ion channels, and nucleic acids. The chemical structural characteristics of other ligands or natural products can be used to design reasonable drug molecules.

Our simulation services

Project name Drug design services
Samples requirement Our drug design service requires you to provide specific drug screening requirements.
Timeline Decide according to your needs.
Deliverables We provide you with raw data and calculation result analysis service.
Price Inquiry

Our drug design services including but not limit to:

  • Feasibility assessment of new drug targets.
  • High-throughput screening and active compound discovery based on structural design.
  • Discovery of active compounds to lead compounds.
  • Optimization of lead compounds to determination of preclinical drug candidates.
  • Computer-aided drug design.
  • Research on structure-activity relationship.

Our drug design service process

Step1: Propose drug screening requirements

Including sample types, basic properties, requirements for live-test systems or cell lines, selection of targets, project time, acceptance indicators, and other screening-related requirements.

Step2: Submit the comprehensive evaluation to the drug screening center

Submit the above requirements in the form of a project mission statement, and an internal evaluation will be conducted based on the experimental system, work intensity, estimated time, related costs, and other indicators. Additional materials will be required if additional materials are required.

Step3: Discuss project details

Discuss the follow-up research and development plans and other issues related to the project with our client.

Step4: Determine the experimental plan and sign a contract agreement

Once the project design is determined, we sign a binding cooperation agreement or contract with our client.

Step5: Carry out the work and summarize the results in the form of an experimental report

Complete the project according to the agreed timeline, summarize the experimental data and conclusions, complete the experimental report, and affix the official seal of the center or legal entity.

Step6: Accepting the results and completing the cooperation

Client will review the results and report and accept. Both parties will sign off the document to indicate that the service is completed.

Our advantage

  • FFS on-time delivery rate> 80%;
  • Chemical reaction success rate> 85%;
  • FTE delivers about 1 compound per person per week;
  • Each researcher completes weekly responses> 10;
  • We have cooperated with many universities or research institutions, and can provide professional consultations and suggestions on complex issues;
  • After all the calculations are completed, you can assist in writing English academic papers or patents, and provide submission suggestions.

Our drug design service but not limited to:

CD ComputaBio is a professional and efficient team. Our experts have professional knowledge background and have cooperated with many well-known companies many times. Treating customers' projects CD ComputaBio is racing against time, mission must be reached, efficient and timely delivery of tasks, customer satisfaction and trust. If you have drug design needs, please feel free to contact us.

Drug Design Service FAQs

    • Q: What kind of drug design services can I choose from?
      • A:

        Structure-based drug design, including: molecular docking, virtual screening, backbone migration, new drug design, homology modeling, conformational analysis, quantitative calculations.
        Ligand-based drug design, including: pharmacophore building, QSAR analysis, similarity search/clustering, R-group decomposition, matched pair analysis and potency cliff analysis.
        Physical and chemical properties and DMPK prediction, focus library/combinatorial library building.
        Professional consulting in computational chemistry.
    • Q: What software is available to support drug design services?
      • A:

        Amber
        PyMOL
        AUTODOCK
        Schrodinger Drug Discovery Suite
        CCG MOE
        Dotmatics Vortex
    • Q: Why the low binding energy of small molecules in general screening have good docking score, but the actual activity is not good? If the activity is good, must the binding be good?
      • A: If the docking score is good, the binding energy is also good, which is not related to activity. If the activity is good, it does not necessarily mean that the binding is particularly good, but also the binding quality and the false positive.

    • Q: How can I analyze various chemical bonds after downloading protein-ligand complexes?
      • A: The chemical bonds are best analyzed manually, mainly by the geometric relationship between atoms and atomic properties. Simple software MOE can analyze them, and pymol itself also has analysis functions.

    • Q: How to choose a protein crystal structure
      • When using the CD ComputaBio computing platform, there are many users who have questions about how to choose a protein crystal structure. Any standard has a scope of application. Here we only discuss the principles and methods for selecting protein crystal structures for molecular docking.

        1. Determining the protein species
        2. Learn more about protein function/structure
        The UniprotKB database integrates protein-related knowledge for us, and we can obtain important information through it. For example, knowing what the function of the protein is, how long the sequence is, where the binding site is, and what protein structures are available.
        3. Select pockets of complete crystal structures
        4. select structures containing eutectic ligands
        5. select crystal structures with similar eutectic ligands
        6. select crystal structures with high resolution

        We need to make a comprehensive judgment to choose the most suitable crystal structure for the current study. Although the above is for molecular docking calculations, it is also applicable to other computational simulations.

    • Q: How do you handle the case of proteins that bring their own ligands?
      • These small molecules are not needed for docking, they have only one purpose - to help position the pocket. Therefore, save the small molecules you need and remove the rest. The exception to this is that a coenzyme molecule or a similarly acting molecule should be kept in the receptor because it will interact with the ligand as part of the receptor.

* For Research Use Only.
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