LigandScout is a specialized Windows application for building and analyzing complex pharmacophore models to research the effectiveness of new drugs. Users can quickly identify promising molecules amidst large chemical libraries. It is worth mentioning that the free trial version of LigandScout has limited capabilities.

Model construction

Like in AutoDock, you are able to craft new molecules based on known ligands binding to a target protein, highlighting important interaction paths. There are tools for automatically interpreting complex structures using geometry, dictionaries and rules.

An option to generate accurate models directly from proteins is available. Users can reveal potential binding pockets for advanced PDB ligand design.

It is possible to add personal annotations to resulting models, Moreover, there is support for rapid ligand alignment via novel algorithms.

Virtual screening

The utility lets you quickly compare millions of molecules against a custom pharmacophore model. Various scoring functions tailored to different project goals are included. Additionally, there are instruments for prioritizing promising results based on property filters and visual inspection.

Features

free to download and use;
contains tools for the accurate virtual screening of potential drug candidates;
it is possible to design custom pharmacophore models;
you can tailor provided scoring functions according to the project goals;
compatible with modern versions of Windows.