GPU Accelerated Chemical Similarity Calculation for Compound Library Comparison


Chemical similarity calculation plays an important role in compound library design, virtual screening, and "lead" optimization. In this manuscript, we present a novel GPU-accelerated algorithm for all-vs-all Tanimoto matrix calculation and nearest neighbor search. By taking advantage of multicore GPU architecture and CUDA parallel programming technology… (More)
DOI: 10.1021/ci1004948


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