Inte:Ligand illustration


Advanced Pharmacophore Modeling

LigandScout is the most user friendly integrated platform for molecular design and accurate virtual screening. It offers seamless workflows, starting both from ligand- and structure based pharmacophore modeling, and includes novel high performance alignment algorithms for excellent prediction quality with unprecedented screening speed. Additionally, we have included user-friendly screening analysis tools, including the automated generation of ROC curves for performance assessments. All functions are accessible through a well elaborated graphic user interface that reflects our years of experience in creation of the most user-friendly pharmacophore modeling tools. The algorithms are scientifically validated and based on our well-established knowledge in pharmacophore research, while the application corresponds to state-of-the-art information technology.

LigandScout Screen Shot

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. The full-featured 3D graphical user interface with multiple undo-levels makes the exploration of the active site and pharmacophore creation within the complex efficient and transparent. Binding site analysis, pharmacophore-based alignment and the creation of shared feature pharmacophores are designed to make LigandScout an essential tool for structure-based drug design in combination with virtual screening. LigandScout runs on all common operating systems.

Free evaluation: You can download a fully functional version and test it for one month by registering. For longer or scheduled evaluation periods, further information or scientific questions contact our support team (

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  1. Wolber, G.; Dornhofer, A. A.; Langer, T.; Efficient overlay of small organic molecules using 3D pharmacophores J. Comput. Aided Mol. Des.; 2007; 20(12); 773-788.
    DOI: 10.1007/s10822-006-9078-7
  2. Wolber, G.; Langer, T.; LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters. J. Chem. Inf. Model; 2005; 45(1); 160-169.
    DOI: 10.1021/ci049885e (request reprint)
  3. Wolber, G.; Kirchmair H.; Langer, T.; Structure-Based 3D Pharmacophores: An Alternative to Docking? Plenary talk at the 7th International Conference on Chemical Structures in Noordwijkerhout, 2005
    Presentation as PDF file [2.8 MB]
  4. Wolber G., Dornhofer A. A., Langer T.; Efficient Overlay of Molecular 3D Pharmacophores. Oral presentation at the spring ACS meeting in Atlanta, GA, USA, 2006
    Presentation as PDF file [8.8 MB]

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Page designed & authored by G. Wolber