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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 multi-core G...
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| Главные авторы: | , , |
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| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2011
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3445263/ https://ncbi.nlm.nih.gov/pubmed/21692447 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci1004948 |
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