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Computational Biology & Molecular Modeling

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Our structural biology department offers services supporting structure-based drug discovery from determination of novel targets to final structures. Our platform is one of the earliest established structural biology platforms in China and has been certified by the Shanghai Government.

Computational Biology & Molecular Modeling

  • Structural-Based Drug Design (SBDD)
  • De novo Drug Design 
  • Virtual Drug Screening
  • Quantitative Structure-Activity Relationship (QSAR)
  • ADMET Property Optimization

FBDD Services

  1. in-house fragment library designed by medicinal chemists
  2. Construct focused library on  the target knowledge using molecular modeling
  3. Screen fragments mainly using X-ray technology
  4. Design novel scaffolds based on crystal structures


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