Advanced Pharmacophore Modeling
LigandScout (Current version: 3.1)
LigandScout is a fully integrated platform for accurate virtual screening based on 3D chemical feature pharmacophore models. 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.
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 (firstname.lastname@example.org).
- 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.
- 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)
- 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]
- 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]