LigandScout

Advanced Pharmacophore Modeling

LigandScout 2.0

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 Catalyst^tm, MOE^tm or Phase^tm 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 Gerhard Wolber (wolber@inteligand.com).

Register and download LigandScout now!

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]