Objective
The activity of many proteins, strongly changes when small ligands dock into well defined cavities of the protein receptor. For proteins involved in disease-related metabolic pathways novel artificial ligands may act as drugs. In the drug discovery process, high-throughput in-silico screening(IS-HTS) methods are increasingly used to identify lead compounds, i.e. ligands that bind to a target protein with high affinity. Existing methods have significant shortcomings, because the time spent on each ligand is very short. In an ongoing collaboration with the Barcelona Supercomputer Center (BSC) I implemented FlexScreen, the IS-HTS program developed by the host group at FZK, on the Cell, a new processor developed by BSC and IBM into the next generation of ultra-fast peta-flop supercomputers. The individual processing unit of these new computers is distributed separately and delivers about 250 times the performance of a PC at roughly the same cost. In the mobility project I will exploit this unprecedented computational power to incorporate new ideas into the IS-HTS method, not achievable with standard computational hardware. Continuing the collaboration with BSC I will develop improved biophysical scoring functions and novel docking strategies. I will also address a long-standing problem of IS-HTS methods: the change of protein conformation upon binding (induced fit). In collaboration with the cancer research center in Heidelberg (DKFZ) I will apply these new methods to search for new lead compounds to DNA-methyl-transferases to develop new therapies for cancer. The results of this research will reduce the time and cost of the initial stages of drug design, not only in academic but also for industrial projects, increasing the competitiveness of the European pharmaceutical industry. They will improve the quality of life of the European population by helping to discover new drug molecular scaffolds, addressing one of the main problems of present-day drug development.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- medical and health sciences basic medicine pharmacology and pharmacy drug discovery
- medical and health sciences basic medicine medicinal chemistry
- natural sciences biological sciences biochemistry biomolecules proteins
- medical and health sciences clinical medicine oncology
- engineering and technology electrical engineering, electronic engineering, information engineering electronic engineering computer hardware supercomputers
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
FP7-PEOPLE-2007-2-1-IEF
See other projects for this call
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Coordinator
76131 Karlsruhe
Germany
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.