LigandScout: 3D Pharmacophore Modeling

Structure-Based Pharmacophore Modelling

• Automatic interpretation of PDB ligands using geometry, dictionaries and rules
• State-of-the-art user interface with advanced 3D graphics and undo-function
• 2D view and hierarchical view directly linked to 3D interface
• Fast alignment of molecules in their bio-active conformation to other molecules and 3D pharmacophores from several ligands and/or pharmacophores, shared feature pharmacophores can be derived to understand and model the relevant mode of action
• Advanced handling of co-factors, ions, water molecules and covalently bound ligand
• Extensive parameter control for more experienced users
• Advanced PDB ligand perception and easy manual correction while modeling in the active site
• Ability to treat co-factors and water molecules as part of the ligand or part of the macromolecule
• Intuitive pharmacophore-based alignment of molecules
• Support for most common file formats
• Sophisticated file and repository management of edited and stored binding sites, molecules and pharmacophores
• Smart enumeration of tautomers

Ligand-based Pharmacophore Modelling

• Ligand-based pharmacophore modeling, including automatic classification of chemical features, feature weights and generation of exclusion volume spheres
• Automated training set selection by pharmacophore-based cluster analysis