基于虚拟高通量筛选的高效药物设计研究

2023 International Conference on Intelligent Supercomputing and BioPharma (ISBP) Pub Date : 2023-01-06 DOI:10.1109/ISBP57705.2023.10061293

Haonan Zhou

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引用次数: 0

摘要

药物筛选在整个制药链中至关重要。世界上已知的结构药物化合物分子约有3500W。大量的数据导致了对单个蛋白质目标的巨大筛选任务。因此，如何加快高通量筛选的速度是一个亟待解决的问题。我们结合计算机CPU多核的优势，对D3DOCKxb进行并行优化，实现药物加速筛选。

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High-efficiency drug design research based on virtual high-throughput screening

Drug screening is crucial in the entire pharmaceutical chain. There are about 3500W of known structural drug compound molecules in the world. The massive amount of data has led to an enormous screening task for a single protein target. Therefore, how accelerating the speed of high-throughput screening is an urgent problem. We combine the advantages of computer CPU multi-core for parallel optimization of D3DOCKxb to achieve accelerated drug screening.

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2023 International Conference on Intelligent Supercomputing and BioPharma (ISBP)

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