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
• CCG MOE
• Dotmatics Vortex
• ChemAxon JChem Suite
• Cresset SPARK