High Throughput In-silico Screening Against Flexible Protein Receptors
✍ Scribed by Sánchez, Horacio E.
- Book ID
- 119204886
- Publisher
- Biophysical Society
- Year
- 2009
- Tongue
- English
- Weight
- 40 KB
- Volume
- 96
- Category
- Article
- ISSN
- 0006-3495
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Increasing numbers of target protein structures available for computational studies makes the structure-based screening paradigm more attractive for initial hit indentification. We have developed a novel in silico screening methodology incorporating Molecular Mechanics (MM)/implicit solvent methods
The ability of high throughput membrane binding assays to detect ligands for G-protein coupled receptors was examined using mathematical models. Membrane assay models were developed using the extended ternary complex model (Samama et al., 1993) as a basis. Ligand binding to whole cells was modeled b