Structural Biology & Modeling

Structural Biology

Structural Biology at WuXi offers the highest quality gene to structure service with its unparalleled expertise and capability. Our team has an excellent track record for successful completion of multiple projects with complex and unprecedented proteins.


Experienced Scientists

  • Nobel laureate lab trained leaders with 10+ years’ large pharma experience
  • A team combining scientists with experience abroad and those developed domestically
  • Experience with multiple target families


  • Clonpix for stable clone generation
  • Mosquito nano-liter robot
  • 7 AKTAs (including pilot, explorer, purifier and xpress)
  • Wave bioreactors ( 5L and 25 L)
  • 2.5L/10L Sartorius 50L SUB high clone
  • Access to synchrotron beam line in SSRF

Quality Control

  • Western blotting or amino acid sequencing
  • HPLC
  • Mass spectroscopy, DLS, CD
  • Biochemical assay

Core Services

Structure Service

  • Crystallization screening using Mosquito nano-liter robot
  • Data collection at Shanghai Synchrotron Radiation Facility (SSRF)
  • Determine crystal structure with MR,MIR,SIR,MAD and SAD methods
  • Model building with Coot, DS and Afitt
  • Refine structure with CCP4 and CNS

Off-the-Shelf Crystal Service

  • hPARP1, GSK3b, hCLK2, BACE, HCVprotease, NS5A, NS5B, HIV integrase, CaMKIIg,LXR/RXR, and dehydrogenase,CYP 3A4, complex for lead optimization

FBDD Service

  • WuXi fragment library with unique scaffolds
  • NMR screening with STD and WaterLOGSY
  • Obtain crystal of apo protein for FBDD
  • Crystal soaking of fragment cocktail
  • Design high potent ligand based on weak
  • binding fragment

Integration Service

  • From gene expression, structure determination to new ligand design

Expression Systems

  • E.coli, Insect cells, Mammalian cells

Computer-Aided Drug Design

WuXi is committed to providing outstanding CADD support and service to shorten the path to new drug discovery. Highly experienced skilled scientists operating state-of-the-art software and hardware deliver design solutions across all drug target classes.


Experienced Scientists

  • Skillful modelers with strong scientific background and industrial experience.
  • A team combining scientists with experience abroad with those developed domestically

Industry-standard, state-of-the-art software and hardware:

  • Schrodinger Package
    • Prime
    • Glide
    • QikProp
    • Phase
    • SiteMap
    • Jaguar
    • CoreHopping
  • Accelrys Package
    • Cerius 2
    • Catalyst
    • Discovery Studio
  • 3D Stereo Graphic System
  • Chemoinformatics
    • SciTegic Pipeline Pilot
    • MDL ISIS Host/Base/Draw
  • Database Package
    • MDL
    • Reaxys
    • BeilsteinCrossFire / Reaxys
    • Thomason Pharma
  • Hardware
    • IBM 3950 Server with 32 CPUs
    • HP XW6600 workstation
    • Dell Precision workstation

Core Services

Ligand-based and structure-based approaches to support medicinal chemistry integrated projects or stand-alone programs:

  • Compound library design
  • Virtual screening for hit generation
  • Compound database management
  • Conformational analysis
  • Pharmacophore elucidation
  • Docking studies
  • Homology models
  • QSAR analysis of binding affinity
  • QSPR analysis of ADME/Tox properties
  • Structure-based design

Collaborating with the medicinal chemistry team, WuXi CADD group has made significant contributions to multiple projects with an excellent track record:

  • Library design for novel core templates
  • Virtual screening to identify potent hits
  • Prediction of correct active binding mode before x-ray structure is available
  • Compound potency ranking to prioritize synthesis work
  • Scaffold hopping to new active compounds
  • QSAR modeling to facilitate HERG property optimization