Yannick Legré

Medical Images Simulation, Storage, and Processing on the European DataGrid Testbed

The European 1ST DataGrid project was a pioneer in identifying the medical imaging field as an application domain that can benefit from Grid technologies. This paper describes how and for which purposes medical imaging applications can be Grid-enabled. Applications that have been deployed on the DataGrid testbed and middleware are described. They relate to medical image manipulation, including image production, secured image storage, and image processing. Results show that Grid technologies are still in their youth to address all issues related to complex medical imaging applications. If the benefit of Grid enabling for some medical applications is clear, there remain opened research and technical issues to develop and integrate all necessary services.

PARALLELIZATION OF MONTE CARLO SIMULATIONS AND SUBMISSION TO A GRID ENVIRONMENT

Monte Carlo simulations are increasingly used in medical physics. In scintigraphic imaging these simulations are used to model imaging systems and to develop and assess tomographic reconstruction algorithms and correction methods for improved image quantization. In radiotherapy-brachytherapy the goal is to evaluate accurately the dosimetry in complex phantoms and at interfaces of tissue, where analytic calculations have shown some limits. The main drawback of Monte Carlo simulations is their high computing time. The aim of our research is to reduce the computing time by parallelizing a simulation on geographically distributed processors. The method is based on the parallelization of the Random Number Generator (RNG) used in Monte Carlo simulations. The long serial of numbers used by the sequential simulation is split. Once the partitioning is done, a software application allows the user to generate automatically the files describing each simulation part. Finally, another software executes them on the DataGrid testbed using an API. All these steps have been made transparent for the user by providing a web page asking the user for all the parameters necessary to launch the simulation and retrieve results. Different tests have been done in order to show first, the reliability of the physical results obtained by concatenation of parallelized output data and secondly the time gained for jobs execution.

Virtual screening on large scale grids

Large scale grids for in silico drug discovery open opportunities of particular interest to neglected and emerging diseases. In 2005 and 2006, we have been able to deploy large scale virtual docking within the framework of the WISDOM initiative against malaria and avian influenza requiring about 100 years of CPU on the EGEE, Auvergrid and TWGrid infrastructures. These achievements demonstrated the relevance of large scale grids for the virtual screening by molecular docking. This also allowed evaluating the performances of the grid infrastructures and to identify specific issues raised by large scale deployment.

Nanoinformatics: developing new computing applications for nanomedicine

Nanoinformatics has recently emerged to address the need of computing applications at the nano level. In this regard, the authors have participated in various initiatives to identify its concepts, foundations and challenges. While nanomaterials open up the possibility for developing new devices in many industrial and scientific areas, they also offer breakthrough perspectives for the prevention, diagnosis and treatment of diseases. In this paper, we analyze the different aspects of nanoinformatics and suggest five research topics to help catalyze new research and development in the area, particularly focused on nanomedicine. We also encompass the use of informatics to further the biological and clinical applications of basic research in nanoscience and nanotechnology, and the related concept of an extended “nanotype” to coalesce information related to nanoparticles. We suggest how nanoinformatics could accelerate developments in nanomedicine, similarly to what happened with the Human Genome and other -omics projects, on issues like exchanging modeling and simulation methods and tools, linking toxicity information to clinical and personal databases or developing new approaches for scientific ontologies, among many others.

Grid-enabled high throughput virtual screening

Large scale grids for in silico drug discovery open opportunities of particular interest to neglected and emerging diseases. In 2005 and 2006, we have been able to deploy large scale virtual docking within the framework of the WISDOM initiative against malaria and avian influenza requiring about 100 years of CPU on the EGEE, Auvergrid and TWGrid infrastructures. These achievements demonstrated the relevance of large scale grids for the virtual screening by molecular docking. This also allowed evaluating the performances of the grid infrastructures and to identify specific issues raised by large scale deployment.