Xavier Vigouroux

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Molecular docking is a widely used computational technique that allows studying structure-based interactions complexes between biological objects at the molecular scale. The purpose of the current work is to develop a set of tools that allows performing inverse docking, i.e., to test at a large scale a chemical ligand on a large dataset of proteins, which(More)
The next grail sought by HPC community is the exascale, 100 times the current scale. This target will not be reached easily as many challenges are uprising. The first challenge, the Energy consumption, has become a strict constraint now with a limit set to 20MW (twice as the current top supercomputers). Multiplying the computing elements will imply to(More)
Molecular docking is a widely used computational technique that allows studying structure-based interactions complexes between biological objects at the molecular scale. The purpose of the current work is to develop a set of tools that allows performing inverse docking, i.e., to test at a large scale a chemical ligand on a large dataset of proteins, which(More)
The NCI approach is a modern tool to reveal chemical noncovalent interactions. It is particularly attractive to describe ligand-protein binding. A custom implementation for NCI using promolecular density is presented. It is designed to leverage the computational power of NVIDIA graphics processing unit (GPU) accelerators through the CUDA programming model.(More)
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