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
- CCG MOE
- Dotmatics Vortex
- SciFinder
