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Pharmacelera is a company that develops hardware and software solutions for drug discovery. Among other products, Pharmacelera offers PharmScreen, a revolutionary software tool for ligand-based drug design. PharmScreen scans compound databases consisting of hundreds of thousands of molecules and identifies potential hits by comparing molecules using a full 3D representation of its interaction fields. In the course of the SHAPE project “HPC methodologies for PharmScreen”, Pharmacelera has been exploring the potential of heterogeneous HPC platforms for PharmScreen and, in cooperation with RISC Software, has been working on (1) performance profiling and analysis, (2) porting computation kernels to OpenCL, enabling the usage GPU, Xeon Phi and other accelerator platforms, (3) porting the application to MareNostrum, (4) static code analysis and refactoring, and (5) improving the testing methodology. |
