Frog2 -- a FRee Online druG 3D conformation generator
What you can do:
Produce 3D conformations of small drug compounds.
Highlights:
- Frog2 is a web tool which allows the generation of conformation ensembles of small molecules starting from either 1D, 2D or 3D description of the compounds.
- From a compound description in one of the SMILES, SDF or mol2 formats, the server will return an ensemble of diverse conformers generated using a two stage Monte Carlo approach in the dihedral space.
- When starting from 1D or 2D description of compounds, Frog2 is capable to detect the sites of ambiguous stereoisomery, and thus to sample different stereoisomers.
Keywords:
- Molecular Conformation
- Pliability
- Quantitative Structure-Activity Relationship
- 3D conformation generator
- 3D
- 3D conformation
- drug-like compounds
- crystallographic complexes
Literature & Tutorials:
This record last updated: 06-21-2010