Method for simultaneously realizing docking by multiple molecules

A technology of multi-molecules and molecular pairs, which is applied in special data processing applications, instruments, electrical digital data processing, etc., can solve problems such as the inability to realize multi-pair molecular docking at the same time, and achieve the effect of reducing calculation costs and simple operation

Inactive Publication Date: 2018-11-06
JIANGSU UNIV OF TECH
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  • Abstract
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Problems solved by technology

[0008] The main purpose of the present invention is to provide a method for simultaneous docking of multiple molecules that can simultaneously dock multiple pairs of molecules

Method used

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  • Method for simultaneously realizing docking by multiple molecules
  • Method for simultaneously realizing docking by multiple molecules

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Embodiment Construction

[0036] In order to make the technical solutions of the present invention clearer and clearer to those skilled in the art, the present invention will be further described in detail below in conjunction with the examples and accompanying drawings, but the embodiments of the present invention are not limited thereto.

[0037] In this embodiment, related terms are explained as follows:

[0038] Hadoop: A distributed parallel computing framework developed by the Apache Foundation.

[0039] HDFS (HadoopDistributedFileSystem): A distributed file system implemented by Hadoop.

[0040] datanode: The working node in the HDFS architecture, that is, the working process.

[0041] In this example, if figure 1 and figure 2 As shown, a method for simultaneous docking of multiple molecules provided in this embodiment includes the following steps:

[0042] Step 1: Prepare for parallel computing based on simultaneous docking of multiple molecules, including the following steps:

[0043] Bu...

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Abstract

The invention discloses a method for simultaneously realizing docking by multiple molecules, and belongs to the technical field of medicine screening. The multiple molecules simultaneously realize docking for making preparation for parallel computing; through parallel computing, the simultaneous docking on a plurality of pairs of molecules can be performed; Hadoop is used as a parallel computing framework; a corresponding cluster is built according to the Hadoop and is used for molecular docking; each pair of molecules requiring the docking are respectively stored onto different computers; each pair of separated molecules are subjected to molecular docking; and docking results in different equipment are summarized. The simultaneous docking on multiple molecules can be realized; the Hadoopis used as the parallel computing framework; the simultaneous docking of the multiple molecules is realized; the operation is simple; and the huge computing cost can be reduced.

Description

technical field [0001] The invention relates to a multi-molecular docking method, in particular to a multi-molecular docking method at the same time, and belongs to the technical field of drug screening. Background technique [0002] Molecular docking is mainly used to study the interaction and recognition between various protein molecules. If the interaction between proteins is directly studied by experiments, due to the harsh experimental conditions, it is extremely difficult to obtain the crystal structure of protein complexes, and the cost is also extremely expensive. , therefore, the use of computer-aided drug design (CADD) to obtain protein complex structures has received extensive attention and use. [0003] Molecular docking can be divided into rigid docking, flexible docking and semi-flexible docking according to the docking method. Due to the huge amount of data in the case of molecular docking, the most commonly used docking method is semi-flexible docking, that i...

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Application Information

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IPC IPC(8): G06F19/00
Inventor 常珊陆旭峰梅向东史航
Owner JIANGSU UNIV OF TECH
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