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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.

Call for proposal

FP7-PEOPLE-2007-4-1-IOF
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Funding Scheme

MC-IOF - International Outgoing Fellowships (IOF)

Coordinator

FUNDACIO INSTITUT DE RECERCA BIOMEDICA (IRB BARCELONA)
Address
Carrer Baldiri Reixac 10-12 Parc Scientific De Barcelona
08028 Barcelona
Spain
Activity type
Research Organisations
EU contribution
€ 221 673,82
Administrative Contact
Alexandre Puerto (Mr.)