Computer Aided Drug Design


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ChemPartner’s Computer-Aided Drug Design (CADD) group has successfully supported our clients’ medicinal chemistry projects as well as standalone computational chemistry projects for well over a decade. The chemistry leaders in this group have a combined 35+ 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 performs full-spectrum computational chemistry analysis for variant drug discovery projects.

Computational Chemistry Services

  • Expert consultancy in computational chemistry
  • US-based scientists support screening selection to lead optimization
  • Patent review and PDB knowledge for optimal design strategy
  • Application of AI/ML
  • Virtual high-throughput screening
    • Access to 10+ million structures
  • 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

CADD Team Experiences

  • Combined 35+ years pharmaceutical industry experience
  • Contributions to 70+ publications
  • Inventorship on 12 patents
  • Successful delivery of drug candidates to clinical trials

Computational Chemistry Tools

  • PyMOL
  • Schrödinger Drug Discovery Suite
  • Dotmatics Vortex
  • SciFinder


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2829 JinKe Road
Zhangjiang Hi-Tech Park
PuDong New Area
Shanghai China, 201203


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Europe: +45 4586 9000