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User Friendly Advanced Molecular Design

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 the well validated molecular docking engines AutoDock and AutoDock Vina as well as virtual 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 molecular design 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. The full-featured 3D graphical user interface with multiple undo-levels makes the molecular design process efficient and transparent. LigandScout runs on all common operating systems, and is available in three different options: LigandScout Essential, LigandScout Advanced, and LigandScout Expert. Additionally, we offer the entire LigandScout functionality and some additional tools in the Inte:Ligand LigandScout Knime Extensions package.

Free evaluation: You can download a fully functional version and test it for one month. To obtain the download links register here or contact us at

  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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