LigandScout 2.0 released
January 23rd, 2008
The new version 2.0 of Inte:Ligand’s pharmacophore modeling tool LigandScout has been released today. LigandScout allows for sophisticated 3D pharmacophore generation from macromolecule-ligand complexes, pharmacophore overlay and interpolation, a lightning fast and robust pharmacophore-based alignment algorithm that allows creating consensus pharmacophores and merged feature pharmacophores. In version 2.0 we added support for various new file formats, including pharmacophore export to Catalyst™, Phase™, and MOE™, metal complexing features for Iron, Magnesium and Zinc, as well as spreadsheet functionality that allows for rescoring of docking results according to pharmacophores or refitting screening results from other programs. Additionally, there is a full-featured implementation of MMFF94s that allows for approximated calculation of strain energies, molecule modification with on-the-fly minimization, and minimization of screening results in the binding site.
More information along with an on-line manual can be found on the product pages (http://www.inteligand.com/ligandscout), as well as an evaluation version for download (http://www.inteligand.com/ligandscout/download.shtml). The software is affordable for academic institutions, software grants are also available.
Contact Inte:Ligand’s head of software development and algorithm development, Dr. Gerhard Wolber for scientific questions and remarks, Inte:Ligand’s sales and support team for purchase or help with the software.