LigandScout

Advanced Molecular 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 ligand
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

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
Easy to use implementation of AutoDock 4.2 and AutoDock Vina
Accurate implementation of the MMFF94 force field for generating high quality geometries

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

Download the LigandScout feature description (PDF format).

Intel i5 processor or equivalent, at least 2GB of RAM per core (min 4GB recommended)
One of the following 64bit operating systems: Windows, Linux, macOS or MacOS X
Hardware-accelerated 3D graphics card (NVIDIA recommended) with OpenGL 1.2 support