LigandScout 3.0
Main Program Features
Structure-based 3D pharmacophore design
-
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
- Smart enumeration of tautomers
Accurate and fast virtual screening
- High performance accurate virtual screening
with automated analysis of screening performance
using ROC curves and enrichment factor
calculations
- Simple workflows for boolean combination of
target and anti-target pharmacophore models
- Accurate implementation of the MMFF94 force
field for generating high quality geometries
Ligand-based pharmacophore design
- Ligand-based pharmacophore modeling, including
automatic classification of chemical features,
feature weights and generation of exclusion
volume spheres
- Automated training set selection by pharmacophore-
based cluster analysis
More information on program features can be found on the
LigandScout product flyer (PDF format).
System requirements
- at least 2GB of RAM (4 GB recommended)
- One of the following operating systems: Windows XP, Windows Vista, MacOS X Leopard (10.5), Snow Leopard (10.6) or higher with installed Java runtime environment
- Hardware-accelerated 3D graphics card (NVIDIA or ATI recommended) with OpenGL 1.2 support
