Computer-aided Drug Design

Pharmaron's modeling team analyzes and designs small molecules to answer questions encountered in the progression of drug discovery projects regarding potency, selectivity and metabolic stability. The computer-aided drug design (CADD) team uses an array of computational tools and resources and works closely with our partners’ chemistry team and our chemists.

  • Structure-based Drug Design
    • Docking and virtual screening
    • Homology modeling
    • de novo ligand growth and optimization
  • Ligand-based Drug Design
    • Pharmacophore modeling and virtual screening
    • Conformational analysis
    • QSAR
  • in silico ADMET and drug–like property calculations
    • Fast prediction of physical properties
    • Ligand-based or structure-based modeling for hERG and P450 enzymes

Our partners have the opportunity to work directly with our medicinal chemistry and CADD teams either in China or in the UK, or a flexible combination of these resources via our unique operating model

Learn More: Pharmaron's Structural Biology Services

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