LigandScout is an tool for advanced pharmacophore modeling.
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 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.
Here are some key features of "LigandScout":
· Automatic interpretation of PDB ligands using geometry, dictionaries and rules
· State-of-the-art user interface with advanced 3D graphics and undo-function
· 2D view and hierarchical view directly linked to 3D interface
· Fast alignment of molecules in their bio-active conformation to other molecules and 3D pharmacophores from several ligands and/or pharmacophores, shared feature pharmacophores can be derived to understand and model the relevant mode of action
· Advanced handling of co-factors, ions, water molecules and covalently bound ligands
· Pharmacophore export to Catalyst(tm), MOE(tm) and Phase(tm) for virtual screening
· Extensive parameter control for more experienced users
· Advanced PDB ligand perception and easy manual correction while modeling in the active site
· Ability to treat co-factors and water molecules as part of the ligand or part of the macromolecule
· Intuitive pharmacophore-based alignment of molecules
· Support for most common file formats
· Sophisticated file and repository management of edited and stored binding sites, molecules and pharmacophores
· You can download a fully functional version and test it for one month by registering.
· Java Runtime Environment (JRE) 1.5 or later
· at least 512 MB RAM (1 GB recommended)
· Hardware-accelerated 3D graphics card (NVIDIA or ATI recommended) with OpenGL 1.2 support