PharmaGist -- a webserver for ligand-based pharmacophore detection
What you can do:
Predict molecular interactions for drug design.
Highlights:
- Pharmacophore, which is the spatial arrangement of features that is essential for a molecule to interact with a specific target receptor, is an important model for achieving this goal.
- We present a freely available web server, named PharmaGist, for pharmacophore detection.
- The employed method is ligand based and does not require the structure of the target receptor. Instead, the input is a set of structures of drug-like molecules that are known to bind to the receptor.
- The output consists of candidate pharmacophores that are computed by multiple flexible alignment of the input ligands.
- The method handles the flexibility of the input ligands explicitly and in deterministic manner within the alignment process.
- PharmaGist is also highly efficient, where a typical run with up to 32 drug-like molecules takes seconds to a few minutes on a stardard PC.
- Another important characteristic is the capability of detecting pharmacophores shared by different subsets of input molecules. This capability is a key advantage when the ligands belong to different binding modes or when the input contains outliers.
Keywords:
- pharmacophore
- drug discovery
- molecular interactions
Literature & Tutorials:
This record last updated: 07-23-2008