LigandScout 3.12

LigandScout is a fully integrated platform for accurate virtual screening based on 3D chemical feature pharmacophore models. 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. Additionally, we have included user-friendly screening analysis tools, including the automated generation of ROC curves for performance assessments.

All 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. 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.

Give LigandScout a try to fully assess its capabilities!

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, MOE and Phase 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