High-throughput virtual drug screening method based on dynamic data partitioning and conflict resolution

Abstract

The invention discloses a high-throughput medicine virtual screening method based on dynamic data partitioning and conflict resolution, and aims to improve medicine virtual screening speed and efficiency and shorten a new medicine research period. The technical scheme is that processes are grouped, tasks are divided into two parts, wherein the first part adopts static tasks to carry out division,each group leader process obtains screening operations in a rotation way, and the operations are distributed to group members; the second part adopts dynamic tasks to carry out division, a process grouping way is adopted, and the screening operations are dynamically obtained by the group leader of each group and are distributed to the group members through a principle of "able person should do more work"; and when the group member process processes the screening operation for the first time, sleeping is carried out for a certain time according to process numbers, and ''assembly line type'' IO(Input / Output) and communication hiding are realized. Compared with the traditional mainstream high-throughput medicine virtual screening method, the high-throughput medicine virtual screening methoddisclosed by the invention can effectively realize the load balance of high-throughput medicine virtual screening, solves the problems of mass concurrence IO and communication, improves medicine virtual screening speed and efficiency and shortens a new medicine research period.

Description

technical field [0001] The invention relates to a drug virtual screening method in the field of computer-aided drug design, in particular to a high-throughput drug virtual screening method based on dynamic data division and conflict resolution. Background technique [0002] Drug virtual screening is to use the molecular docking method with the help of computers to judge the activity of small molecules according to their ability to bind to proteins. High Throughput Virtual Screening is to use molecular docking technology in a short period of time, according to the molecular structure of the drug target, calculate the ability of small molecules in the compound library to bind to the target by means of molecular simulation, and predict candidate compounds physiological activity. High-throughput drug virtual screening has certain characteristics, mainly including: [0003] 1. There is a total job pool, or a job list, and each team member process obtains jobs from the job pool ...

AI Technical Summary

Problems solved by technology

[0017] Aiming at the problem that the current mainstream high-throughput virtual screening method has unbalanced load, instantaneous IO, and communication bottlenecks caused by communication operations, which lead to the slow speed of the current mainstream high-throughput virtual screening method when performing virtual drug screening, the present invention provides a method based on The high-throughput drug virtual screening method of dynamic data division and conflict resolution aims to achieve load balancing of high-throughput virtual drug screening, solve massive concurrent IO and communication problems, improve the speed and efficiency of drug virtual screening, and shorten the research cycle of new drugs

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