Collaborative Science

Accelerating time to market and driving innovation with collaboration, knowledge based understanding and prediction.

Pharmacophore and Ligand-Based Design

Rapidly identify promising new molecular entities with or without target-structured data with the help of CATALYST Pharmacophore Modeling and Analysis tools.

  • Automatic pharmacophore generation for either
    • Ligands
    • Receptors
    • Receptor-ligand complexes
  • Perform rigorous Pharmacophore validation
    • Using sets of active and inactive control compounds
  • Conduct robust Pharmacophore screening studies
    • 3D database building and searching
    • Ligand conformer generation and analysis tools
    • Geometric, descriptor-based querying
    • Shape-based screening
    • Explore off-target activity and drug repurposing using the PharmaDB* database
  • Ligand and library-based design
    • Calculate numerous physicochemical and fingerprint properties
    • Filter poor candidates with undesirable functional groups and Lipinski and Veber rules
    • Enumerate ionization states, tautomers and isomers
    • Enumerate reaction- or core-based libraries
    • Optimize combinatorial libraries using Pareto optimization, diversity and similarity analysis
    • Clustering tools and 3D visualization of libraries using PCA analysis

* Discovery Studio now includes the most extensive reported ligand profiling databases for studying either off-target activity or for drug repurposing. Built from and validated using the scPDB*, the database contains approximately 140,000 receptor-ligand pharmacophore models.

Read the Discovery Studio Pharmacophore and Ligand-Based Design Datasheet