GPU Accelerated Chemical Similarity Calculation for Compound Library Comparison

Abstract

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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