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DISCOVERY STUDIO

Optimize your drug discovery process with a flexible application that delivers  predictive science to its required depth.

Life Sciences Modeling & Simulation

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Structure Based Design

Guide your lead identification and optimization efforts with Discovery Studio Structure Based Design tools.  Whether you’re looking to prioritize compounds and reduce library size or uncover leads that are most likely to be active in vivo, Discovery Studio can help streamline your efforts and save valuable time and resources from an easy-to-use, configurable platform.

Discovery Studio unites powerful algorithms for:

  • Flexible docking
  • Protein ionization
  • pK estimation
  • Docking (optimized for vHTS)
  • Scaffold hopping
  • Generate hybrid compounds using BREED methodology
  • De novo ligand generation and optimization
  • Ligand scoring
  • QM/MM simulations (DMol3 / CHARMm)
  • Ability to run the GOLD docking engine from CCDC (separate license and configuration required)

Read the Discovery Studio Structure Based Design Datasheet

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