Computer Aided Drug Design


Talk to a Scientist

Home 5 Service 5 Discovery Chemistry 5 Computer Aided Drug Design

Established in 2006, the Computer-Aided Drug Design (CADD) group has successfully supported many of our clients’ medicinal chemistry projects as well as standalone computational chemistry projects. The leaders of this group have a combination of over 50 years of pharmaceutical industry experience, which notably distinguishes ChemPartner from other CROs.

Equipped with cutting-edge modeling and cheminformatics tools, as well as sophisticated computing clusters and 3D graphics capabilities, ChemPartner’s CADD group is capable of performing full-spectrum computational chemistry analysis for variant drug discovery projects.

ChemPartner Computational Chemistry Services

  • Structure-based drug design
    • Including molecular docking, virtual screening, core hopping, de novo design, homology modeling, conformational analysis, and QM calculation
  • Ligand-based drug design
    • Including pharmacophore modeling, QSAR analysis, similarity search/clustering, R-group decomposition, matched pair analysis, and potency cliff analysis
  • Physicochemical prediction, focused/combinatorial library design
  • Expert consultancy in computational chemistry
  • On-site work in Shanghai and San Francisco

ChemPartner CADD Team Experiences

  • Combination of 50+ years pharmaceutical industry experience
  • Contributions to 70+ publications
  • Inventorship on 20+ patents
  • Successful delivery of drug candidates to clinical trials

ChemPartner Computational Chemistry Tools

  • PyMOL
  • Schrödinger Drug Discovery Suite
  • Dotmatics Vortex
  • ChemAxon JChem Suite
  • Cresset SPARK


1F & 3F, Block A
2829 JinKe Road
Zhangjiang Hi-Tech Park
PuDong New Area
Shanghai China, 201203


Contact Us

China: +86 21 5132 0088
US: +1 650 419 9974
Europe: +45 4586 9000