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Computer-aided Drug Design

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Service Highlights

Our Computer-aided Drug Design (CADD) platform enables rapid evaluation of chemical entities, to guide and accelerate the early-stage drug discovery process. We offer:

 

  • Integrated Service for Drug Discovery
  • Virtual Screening
  • Structure-based Drug Design
  • Ligand-based Drug Design

Integrated Service for Drug Discovery

Using state-of the-art computational techniques and in-house AI/ML tools, the CADD platform provides integrated drug discovery services from hit identification to IND stage. Typical milestones of our CADD services include target validation, hit identification, Hit to Lead, and lead optimization.

  • Virtual Screening

    Our virtual screening services leverage advanced computational approaches to rapidly and cost-effectively identify potential hit molecules from our extensive compound libraries.

     

    Approaches:

    • Docking-based screening
    • Pharmacophore-based screening
    • Shape-based screening
    • Fingerprint-based screening

    Libraries:

    • WuXi HTS set (300K compounds)
    • Mcule Purchasable (8.8M compounds)
    • WuXi GalaXi virtual library (15B compounds)
    • Enamine REAL virtual library (3.4B compounds)

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  • Structure-based Drug Design

    Structure-based drug design is the design and optimization of a chemical structure, based on available protein target information, with the goal of identifying a compounds suitable for biological testing, leading to a drug candidate.

  • Ligand-based Drug Design

    Providing crucial insights into the nature of drug-target interactions and predictive models suitable for lead compound optimization in the absence of 3D structures of potential drug targets.