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Graphics / CAD / LigandScout for Mac OS X 3.03
LigandScout for Mac OS X 3.03
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LigandScout for Mac OS X 3.03 Description
LigandScout 3.0 is a fully integrated platform for accurate virtual screening based on 3D chemical feature pharmacophore models.
LigandScout 3.0 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:
TE Automatic interpretation of PDB ligands using geometry, dictionaries and rules
TE State-of-the-art user interface with advanced 3D graphics and undo-function
TE 2D view and hierarchical view directly linked to 3D interface
TE 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
TE Advanced handling of co-factors, ions, water molecules and covalently bound ligands
TE Pharmacophore export to Catalyst, MOE and Phase for virtual screening
TE Extensive parameter control for more experienced users
TE Advanced PDB ligand perception and easy manual correction while modeling in the active site
TE Ability to treat co-factors and water molecules as part of the ligand or part of the macromolecule
TE Intuitive pharmacophore-based alignment of molecules
TE Support for most common file formats
TE Sophisticated file and repository management of edited and stored binding sites, molecules and pharmacophores
TE Smart enumeration of tautomers
Accurate and fast virtual screening:
TE High performance accurate virtual screening with automated analysis of screening performance using ROC curves and enrichment factor calculations
TE Simple workflows for boolean combination of target and anti-target pharmacophore models
TE Accurate implementation of the MMFF94 force field for generating high quality geometries
Ligand-based pharmacophore design:
TE Ligand-based pharmacophore modeling, including automatic classification of chemical features, feature weights and generation of exclusion volume spheres
TE Automated training set selection by pharmacophore- based cluster analysis
OS: Mac Os X
Tags: Pharmacophore Modeling - 3D Chemical Model - Pharmacophore Export - Pharmacophore - Chemical Model - Molecule
User Reviews of LigandScout for Mac OS X
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LigandScout for Linux 3.03 LigandScout 3.0 is a fully integrated platform for accurate virtual screening based on 3D chemical feature pharmacophore models... Download