LigandScout is a software tool that allows to rapidly and transparently Derive 3D pharmacophores from structural data of macromolecule/ligand complexes in a fully automated and convenient way.
The algorithms are scientifically published [1-4] and based on several years of experience in pharmacophore creation, while the application corresponds to state-of-the-art information technology. Support for various common pharmacophore formats like the export to Catalysttm, MOEtm or Phasetm guarantee maximum interoperability to screening platforms.
Program features
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 ligands
Pharmacophore export to Catalyst(tm), MOE(tm) and Phase(tm) for virtual screening
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
