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

Author Ligand
License Trialware
Price FREE
Released 2013-12-13
Downloads 451
Filesize 181.00 MB
Requirements
Installation Instal And Uninstall
Keywords Pharmacophore Modeling, 3D chemical model, Pharmacophore export, Pharmacophore, chemical model, molecule
Users' rating
(3 rating)
LigandScoutCADWindows XP, Windows Vista, Windows Vista x64, Windows 7, Windows 7 x64, Windows 8, Windows 8 x64
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