Using Computational Drug Docking to Identify Possible Therapeutics and Lead Compounds
Molecular docking can be used to predict the ability of drug candidates to bind with disease proteins. This structure-based approach makes computational docking calculations of the binding confirmations and free energies of binding of small-molecule ligands to large disease molecules thus inactivating the disease process. While we will not be designing novel drugs this summer, we will utilize public databases of small-molecule ligands to identify potential candidates for re-purposing against significant diseases that have not yet been cured or are difficult to treat. Using docking computational software, scholars will predict ligand position and orientation in binding sites and calculate binding affinities to help identify promising small molecules for future investigation.
Molecular docking can be used to predict the ability of drug candidates to bind with disease proteins. This structure-based approach makes computational docking calculations of the binding confirmations and free energies of binding of small-molecule ligands to large disease molecules thus inactivating the disease process. While we will not be designing novel drugs this summer, we will utilize public databases of small-molecule ligands to identify potential candidates for re-purposing against significant diseases that have not yet been cured or are difficult to treat. Using docking computational software, scholars will predict ligand position and orientation in binding sites and calculate binding affinities to help identify promising small molecules for future investigation.
- Teacher: David Cincotta