Computer-aided Drug Design

Computer-aided Drug Design (CADD) Services

Pharmaron’s modeling team analyzes and designs small molecules to answer questions encountered in the progression of drug discovery projects regarding novelty, potency, selectivity and metabolic stability. 

The CADD team works closely with partners to quickly move projects to late-stage and identify multiple clinical candidates.

Our team uses an array of computational tools and resources and works closely with our internal and partners’ chemistry teams.

Structure-based Drug Design

  • Protein structures accessible from internal and external sources
  • Protein homology modeling
  • Docking studies
  • Virtual screening
  • Scaffold hopping
  • de novo growth and optimization
  • PLDB/Crossminer/Relibase+

Ligand-based Drug Design

  • Pharmacophore modeling
  • Virtual screening
  • Scaffold hopping
  • Similarity search
  • de novo growth with a pseudo-receptor

in silico ADMET and Drug–like Property Calculations

  • Fast prediction of physical properties
  • Ligand-based or structure-based modeling for hERG and P450 enzymes