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Pharmacophore Modeling with Discovery Studio - Training

Overview - Pharmacophore Modeling with Discovery Studio Training

In this workshop the pharmacophore modeling protocols and tools available in Discovery Studio are discussed.

On completion of the training the user will have covered:

  • Preparation of a set of ligands for pharmacophore generation
  • Calculation of 3D conformations using the Catalyst Confirm algorithm
  • Setting and running the HipHop algorithm to generate common feature pharmacophores
  • Setting and running the HypoGen algorithm to calculate predictive pharmacophores
  • Applying excluded volumes during pharmacophore generation or to an input pharmacophore
  • Computing all possible pharmacophore feature mappings for the selected ligands and features
  • Performing a Catalyst compare/fit operation on a pharmacophore and a set of ligands or align two pharmacophores
  • Building a Catalyst database and perform 3D pharmacophore searches of Catalyst compound databases
  • Screening a library against a 3D search query
  • Convering a 3D conformation of a molecule to a shape query and performs a 3D shape search of a database
  • Performing Structure-Based Pharmacophore analysis
  • Using the Pharmacophore tool panel to selectively display, cluster, and edit query features in interaction maps