Comes with design tools to create 3D pharmacophore models, useful for chemists and modelers. Integrates computational technology for designing, filtering, searching, and prioritizing molecules for synthesis and biological assessment. Includes alignment algorithms for effective prediction quality.
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.
Features:
- 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(tm), MOE(tm) and Phase(tm) for virtual screening.
- Extensive parameter control for more experienced users.
v3.1 [Dec 15, 2012]
- Ligand-based modeling.
- Virtual screening.
- Conformation generation.
- Conformational clustering.
- Tautomer generation.
- Molecule structure optimization by MMF94 Force Fields.
- Fast calculation of tasks through the network to increase execution performance.
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