Parallel marine drug screening method based on heterogeneous many-core architecture

Abstract

The invention relates to a parallel marine drug screening method based on a heterogeneous many-core architecture, and belongs to the technical field of drug screening, and the method comprises the steps of constructing a high-performance computing architecture of heterogeneous many cores, inputting, outputting and parallelizing a drug high-throughput screening program, scoring and optimizing a molecular structure. According to the method, the heterogeneous many-core high-performance computing architecture is utilized, so that drug screening is more efficient and accurate, and the finally screened molecular structure is simple and has a good effect on a target point.

Description

technical field [0001] The invention belongs to the technical field of drug screening, in particular to a parallel marine drug screening method based on heterogeneous many-core architecture. Background technique [0002] Marine drugs refer to drugs developed from marine organisms and marine microorganisms using modern scientific methods and technologies. Most of the existing marine medicines belong to the category of natural medicines, that is, active ingredients extracted directly from marine organisms, and some are obtained from marine biological active ingredients through artificial synthesis or biotechnology transformation. The total amount of marine medicinal resources is abundant, and it is a strategic location for the high-quality development of the pharmaceutical industry, and has become a focus resource of biomedicine of global concern. Since the 1940s, a series of achievements have been made in international marine drug research. Nearly 40,000 marine compounds hav...

AI Technical Summary

Problems solved by technology

[0008] 1. The conformational search of traditional drug virtual screening is usually deployed on a single processor to run sequentially, so the entire screening process is also time-consuming

[0009] 2. The I / O of the traditional molecular docking method usually reads in a target data file, reads in a small molecule data file and a configuration file, and then docks to generate a result file containing scoring, that is, most of the traditional virtual screening techniques is serial

This approach ensures good scoring ability but not necessarily good docking ability

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