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Windows 7 Download periodically updates pricing and software information of LigandScout full version from the publisher,īut some information may be out-of-date. However, windows7download reserves the right to remove or refuse to post any submission for any reason. You acknowledge that you, not windows7download, are responsible for the contents of your submission. Automated training set selection by pharmacophore- based cluster analysisĪll LigandScout reviews, submitted ratings and written comments become the sole property of Windows 7 download.Ligand-based pharmacophore modeling, including automatic classification of chemical features, feature weights and generation of exclusion volume spheres.Accurate implementation of the MMFF94 force field for generating high quality geometries.

Simple workflows for boolean combination of target and anti-target pharmacophore models.

High performance accurate virtual screening with automated analysis of screening performance using ROC curves and enrichment factor calculations.

Sophisticated file and repository management of edited and stored binding sites, molecules and pharmacophores.

Intuitive pharmacophore-based alignment of molecules.

Ability to treat co-factors and water molecules as part of the ligand or part of the macromolecule.

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Advanced PDB ligand perception and easy manual correction while modeling in the active site.Extensive parameter control for more experienced users.Pharmacophore export to Catalyst, MOE and Phase for virtual screening.Advanced handling of co-factors, ions, water molecules and covalently bound ligands.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.2D view and hierarchical view directly linked to 3D interface.State-of-the-art user interface with advanced 3D graphics and undo-function.Automatic interpretation of PDB ligands using geometry, dictionaries and rules.Give LigandScout a try to fully assess its capabilities! The algorithms are scientifically validated and based on our well-established knowledge in pharmacophore research, while the application corresponds to state-of-the-art information technology. Additionally, we have included user-friendly screening analysis tools, including the automated generation of ROC curves for performance assessments.Īll functions are accessible through a well elaborated graphic user interface that reflects our years of experience in creation of the most user-friendly pharmacophore modeling tools. It offers seamless workflows, starting both from ligand- and structure based pharmacophore modeling, and includes novel high performance alignment algorithms for excellent prediction quality with unprecedented screening speed. LigandScout is a fully integrated platform for accurate virtual screening based on 3D chemical feature pharmacophore models.