Boston De Novo Design
Regine Bohacek, PhD
 
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AlleGrow Modeling Software
Consulting and Modeling Services
  Examples:
Design with X-ray structures
Design with Pharmacophores
Design with "pseudo receptor"
   
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Consulting and modeling services

Ligand Design and Optimization

  • Using x-ray or receptor models
  • Using pharmacophores

De Novo Design

  • Ligand optimization
  • New scaffolds
  • Linking active fragments
  • New design of novel, high scoring ligands

Virtual Screening

  • Docking into receptor models
  • Matching to pharmacophores
  • Extensive library of available compounds

Construction of Receptor Models

  • Based on X-ray structures
  • Homology models
  • "Pseudo receptor" based on overlay of active ligands

Construction of Pharmacophore Models

 

 

Specific examples: