Incorporating flexibility into protein-ligand docking

Objective

One of the major goals of current drug discovery methods is the correct treatment of the flexibility of the receptor (i.e. protein) in small ligand docking. Computer-aided drug discovery through ligand docking-based virtual screening is already a key component in the lengthy and costly process of developing new drugs not only for academy but also for the pharmaceutical industries. In this proposal, we want to incorporate flexibility considerations into structure based drug discovery by using theoretical methods such as Molecular Dynamics and Normal Mode Analysis. The approach will be a step toward the integration of dynamics in structure-based of drug discovery.

Fields of science

• medical and health sciencesbasic medicinepharmacology and pharmacydrug discovery
• natural sciencesbiological sciencesbiochemistrybiomoleculesproteins

Keywords

• Biochemistry
• Computational chemistry
• Docking
• Health sciences
• Molecular Modelling
• Pharmacology
• Physical sciences

Programme(s)

• FP7-PEOPLE - Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)

Topic(s)

• PEOPLE-2007-4-1.IOF - Marie Curie Action: "International Outgoing Fellowships for Career Development"

Call for proposal

FP7-PEOPLE-2007-4-1-IOF
See other projects for this call

Funding Scheme

Coordinator